(1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol

C15H24O2 — CID 102090505

IUPAC(1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]3(C)O[C@@]23C1
InChIInChI=1S/C15H24O2/c1-10(2)11-5-7-13(3)8-6-12(16)14(4)15(13,9-11)17-14/h11-12,16H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyAXKKANUAFIGTQI-FQKPHLNHSA-N
MW236.35 g/mol
LogP3.05
Rot. Bonds1

About (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol

(1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol (PubChem CID 102090505) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol.

Molecular Properties

Compound Name(1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol
PubChem CID102090505
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]3(C)O[C@@]23C1
InChIInChI=1S/C15H24O2/c1-10(2)11-5-7-13(3)8-6-12(16)14(4)15(13,9-11)17-14/h11-12,16H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyAXKKANUAFIGTQI-FQKPHLNHSA-N
XLogP3.05
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol with MolForge

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Related Compounds

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CID 139091680
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CID 163013816
(1S,4R,4aR,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol
CID 162963435
3-prop-1-en-2-yltricyclo[4.1.1.01,6]octane
CID 163960686
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
cis-(1R,3R)-1-methyl-3-prop-1-en-2-ylcyclohexan-1-ol
CID 162915511
(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
CID 57391671
(4aR,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 176717256
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol;morpholine
CID 142087273
(1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol
CID 50915560

Frequently Asked Questions

What is the IUPAC name of (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol?
The IUPAC name of (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol (CID 102090505) is (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol.
What is the SMILES notation for (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol?
The canonical SMILES for (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol is C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]3(C)O[C@@]23C1.
What is the InChIKey of (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol?
The InChIKey is AXKKANUAFIGTQI-FQKPHLNHSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)11-5-7-13(3)8-6-12(16)14(4)15(13,9-11)17-14/h11-12,16H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15+/m1/s1.
What are the key properties of (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol?
(1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol has a molecular weight of 236.35 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol is sourced from PubChem (CID 102090505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).