(1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol

C15H24O3 — CID 11149431

IUPAC(1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol
SMILESCC1=C(CO)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@@]23O[C@H]3C1
InChIInChI=1S/C15H24O3/c1-9-7-12-15(18-12)13(2,3)6-5-11(17)14(15,4)10(9)8-16/h11-12,16-17H,5-8H2,1-4H3/t11-,12-,14-,15+/m0/s1
InChIKeyZDRXOAMLSXOBFQ-NZBPQXDJSA-N
MW252.35 g/mol
LogP2.02
Rot. Bonds1

About (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol

(1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol (PubChem CID 11149431) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol.

Molecular Properties

Compound Name(1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol
PubChem CID11149431
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol
SMILESCC1=C(CO)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@@]23O[C@H]3C1
InChIInChI=1S/C15H24O3/c1-9-7-12-15(18-12)13(2,3)6-5-11(17)14(15,4)10(9)8-16/h11-12,16-17H,5-8H2,1-4H3/t11-,12-,14-,15+/m0/s1
InChIKeyZDRXOAMLSXOBFQ-NZBPQXDJSA-N
XLogP2.02
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.02
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'}

Analyze (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Corchoionol A
CID 10656857
(1R,3S,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 23251169
6-(3-Hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 539381
(1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 162950675
7-Oxabicyclo[4.1.0]heptan-3-ol, 6-(3-hydroxy-1-butenyl)-1,5,5-trimethyl-
CID 5363777
Cupressolide B
CID 139586337
(1aR,4aR,5R,8aS)-4a-methyl-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
CID 10845092
(1aR,4aS,5R,8aS)-4a-(methoxymethyl)-1a,2,5,6,7,8-hexahydronaphtho[4a,5-b]oxiren-5-ol
CID 11333297
(3R,5R,6S,7E,9S)-megastigman-5,6-epoxy-7-ene-3,9-diol
CID 14775745
(1R,3S,6S)-6-[(E)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 21630907
(1S,5S,7S,8S,10S,13S)-5-methoxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-1,7,10,13-tetrol
CID 68112463
3-[(E)-1-hydroxy-3-methylpent-2-en-4-yn-2-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 88485592

Frequently Asked Questions

What is the IUPAC name of (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol?
The IUPAC name of (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol (CID 11149431) is (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol.
What is the SMILES notation for (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol?
The canonical SMILES for (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol is CC1=C(CO)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@@]23O[C@H]3C1.
What is the InChIKey of (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol?
The InChIKey is ZDRXOAMLSXOBFQ-NZBPQXDJSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-7-12-15(18-12)13(2,3)6-5-11(17)14(15,4)10(9)8-16/h11-12,16-17H,5-8H2,1-4H3/t11-,12-,14-,15+/m0/s1.
What are the key properties of (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol?
(1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol has a molecular weight of 252.35 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aS,5S,8aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,5,6,7-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-ol is sourced from PubChem (CID 11149431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).