(3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C50H64O8 — CID 164986287

IUPAC(3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC(=O)C=C2C1.C=C(C)[C@H]1CC(=O)[C@]2(C)CCC(=O)C=C2C1.C[C@@]12CCC(=O)C=C1CCCC2=O.C[C@]12CCC(=O)C=C1CCCC2=O
InChIInChI=1S/2C14H18O2.2C11H14O2/c2*1-9(2)10-6-11-8-12(15)4-5-14(11,3)13(16)7-10;2*1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h2*8,10H,1,4-7H2,2-3H3;2*7H,2-6H2,1H3/t2*10-,14-;2*11-/m1010/s1
InChIKeyGEZNUEJIOFSNPD-AVPGLFLTSA-N
MW793.05 g/mol
LogP9.74
Rot. Bonds2

About (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

(3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 164986287) has the molecular formula C50H64O8 and a molecular weight of 793.05 g/mol. Its IUPAC name is (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID164986287
Molecular FormulaC50H64O8
Molecular Weight793.05 g/mol
Exact Mass792.46
IUPAC Name(3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC(=O)C=C2C1.C=C(C)[C@H]1CC(=O)[C@]2(C)CCC(=O)C=C2C1.C[C@@]12CCC(=O)C=C1CCCC2=O.C[C@]12CCC(=O)C=C1CCCC2=O
InChIInChI=1S/2C14H18O2.2C11H14O2/c2*1-9(2)10-6-11-8-12(15)4-5-14(11,3)13(16)7-10;2*1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h2*8,10H,1,4-7H2,2-3H3;2*7H,2-6H2,1H3/t2*10-,14-;2*11-/m1010/s1
InChIKeyGEZNUEJIOFSNPD-AVPGLFLTSA-N
XLogP9.74
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.05
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione with MolForge

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Related Compounds

(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one
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1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
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(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 23535082
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 134986625
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
(4R,4aR,8aR)-8a-methyl-4-prop-2-enylspiro[1,2,3,4,4a,5,6,7-octahydronaphthalene-8,2'-1,3-dioxolane];(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one;(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one;(4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
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7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
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(1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile
CID 157418784

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 164986287) is (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is C=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC(=O)C=C2C1.C=C(C)[C@H]1CC(=O)[C@]2(C)CCC(=O)C=C2C1.C[C@@]12CCC(=O)C=C1CCCC2=O.C[C@]12CCC(=O)C=C1CCCC2=O.
What is the InChIKey of (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is GEZNUEJIOFSNPD-AVPGLFLTSA-N. The full InChI is InChI=1S/2C14H18O2.2C11H14O2/c2*1-9(2)10-6-11-8-12(15)4-5-14(11,3)13(16)7-10;2*1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h2*8,10H,1,4-7H2,2-3H3;2*7H,2-6H2,1H3/t2*10-,14-;2*11-/m1010/s1.
What are the key properties of (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
(3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 793.05 g/mol, XLogP of 9.74, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 164986287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).