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

C15H24O3 — CID 139586337

IUPAC(1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol
SMILESC=C(CO)[C@@H]1C[C@]2(C)[C@@H](C)CC[C@H]3O[C@]32C[C@H]1O
InChIInChI=1S/C15H24O3/c1-9(8-16)11-6-14(3)10(2)4-5-13-15(14,18-13)7-12(11)17/h10-13,16-17H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15+/m0/s1
InChIKeyDFHRWBZCTUSIET-BBZRCZKMSA-N
MW252.35 g/mol
LogP1.88
Rot. Bonds2

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

(1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol (PubChem CID 139586337) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol.

Molecular Properties

Compound Name(1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol
PubChem CID139586337
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol
SMILESC=C(CO)[C@@H]1C[C@]2(C)[C@@H](C)CC[C@H]3O[C@]32C[C@H]1O
InChIInChI=1S/C15H24O3/c1-9(8-16)11-6-14(3)10(2)4-5-13-15(14,18-13)7-12(11)17/h10-13,16-17H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15+/m0/s1
InChIKeyDFHRWBZCTUSIET-BBZRCZKMSA-N
XLogP1.88
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol?
The IUPAC name of (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol (CID 139586337) is (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol.
What is the SMILES notation for (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol?
The canonical SMILES for (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol is C=C(CO)[C@@H]1C[C@]2(C)[C@@H](C)CC[C@H]3O[C@]32C[C@H]1O.
What is the InChIKey of (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol?
The InChIKey is DFHRWBZCTUSIET-BBZRCZKMSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(8-16)11-6-14(3)10(2)4-5-13-15(14,18-13)7-12(11)17/h10-13,16-17H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15+/m0/s1.
What are the key properties of (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol?
(1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol has a molecular weight of 252.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4S,4aR,6S,7R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-ol is sourced from PubChem (CID 139586337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).