(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione

C11H14O2 — CID 11030378

IUPAC(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
SMILESC[C@@]12C=CC(=O)C[C@@H]1CC(=O)CC2
InChIInChI=1S/C11H14O2/c1-11-4-2-9(12)6-8(11)7-10(13)3-5-11/h2,4,8H,3,5-7H2,1H3/t8-,11+/m1/s1
InChIKeyNNZYLRCRMSKLPO-KCJUWKMLSA-N
MW178.23 g/mol
LogP1.89
Rot. Bonds

About (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione

(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione (PubChem CID 11030378) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione.

Molecular Properties

Compound Name(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
PubChem CID11030378
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
SMILESC[C@@]12C=CC(=O)C[C@@H]1CC(=O)CC2
InChIInChI=1S/C11H14O2/c1-11-4-2-9(12)6-8(11)7-10(13)3-5-11/h2,4,8H,3,5-7H2,1H3/t8-,11+/m1/s1
InChIKeyNNZYLRCRMSKLPO-KCJUWKMLSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
CID 130985820
(4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one
CID 10727270
4-(1,3-dioxolan-2-yl)-4-methylcyclohex-2-en-1-one
CID 14068876
(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 135046117
(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
CID 102318785
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
4,4-dimethyl-5-(methylamino)cyclohex-2-en-1-one
CID 18320375
2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
CID 143082204
4a,8-dimethyl-3,4,5,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 162866952
4,4-dicyclopropylcyclohex-2-en-1-one
CID 130029054
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione?
The IUPAC name of (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione (CID 11030378) is (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione.
What is the SMILES notation for (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione?
The canonical SMILES for (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione is C[C@@]12C=CC(=O)C[C@@H]1CC(=O)CC2.
What is the InChIKey of (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione?
The InChIKey is NNZYLRCRMSKLPO-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H14O2/c1-11-4-2-9(12)6-8(11)7-10(13)3-5-11/h2,4,8H,3,5-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione?
(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione has a molecular weight of 178.23 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione is sourced from PubChem (CID 11030378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).