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

C15H26O2 — CID 10911607

IUPAC2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CC[C@]2(C)CCC[C@]3(C)O[C@]23C1
InChIInChI=1S/C15H26O2/c1-12(2,16)11-6-9-13(3)7-5-8-14(4)15(13,10-11)17-14/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15-/m1/s1
InChIKeyZGMFFZYUZKZDRL-UQOMUDLDSA-N
MW238.37 g/mol
LogP3.28
Rot. Bonds1

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

2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol (PubChem CID 10911607) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol
PubChem CID10911607
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CC[C@]2(C)CCC[C@]3(C)O[C@]23C1
InChIInChI=1S/C15H26O2/c1-12(2,16)11-6-9-13(3)7-5-8-14(4)15(13,10-11)17-14/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15-/m1/s1
InChIKeyZGMFFZYUZKZDRL-UQOMUDLDSA-N
XLogP3.28
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol?
The IUPAC name of 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol (CID 10911607) is 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol.
What is the SMILES notation for 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol?
The canonical SMILES for 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol is CC(C)(O)[C@@H]1CC[C@]2(C)CCC[C@]3(C)O[C@]23C1.
What is the InChIKey of 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol?
The InChIKey is ZGMFFZYUZKZDRL-UQOMUDLDSA-N. The full InChI is InChI=1S/C15H26O2/c1-12(2,16)11-6-9-13(3)7-5-8-14(4)15(13,10-11)17-14/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15-/m1/s1.
What are the key properties of 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol?
2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol has a molecular weight of 238.37 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1aS,4aS,7R,8aR)-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propan-2-ol is sourced from PubChem (CID 10911607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).