(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol

C15H24O2 — CID 102519767

IUPAC(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol
SMILESC=C1CCC[C@]2(C)[C@H](O)C=C(C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12-13,16-17H,1,5-8H2,2-4H3/t12-,13+,15-/m0/s1
InChIKeyYYKNLMBUHZDCCS-GUTXKFCHSA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds1

About (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol

(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol (PubChem CID 102519767) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol
PubChem CID102519767
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol
SMILESC=C1CCC[C@]2(C)[C@H](O)C=C(C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12-13,16-17H,1,5-8H2,2-4H3/t12-,13+,15-/m0/s1
InChIKeyYYKNLMBUHZDCCS-GUTXKFCHSA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 102519765
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142040574
2-(3-methylcyclohexen-1-yl)propan-2-ol
CID 91748538
2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol
CID 162849807
(4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene
CID 10655819
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
(8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene
CID 91746469
(1R)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-ol
CID 91751364
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-ol
CID 11358693
(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol
CID 130977926
6a-methyl-4-methylidene-1,2,3,3a,5,6-hexahydropentalen-1-ol
CID 14262022
4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 101417780

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol?
The IUPAC name of (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol (CID 102519767) is (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol.
What is the SMILES notation for (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol?
The canonical SMILES for (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol is C=C1CCC[C@]2(C)[C@H](O)C=C(C(C)(C)O)C[C@@H]12.
What is the InChIKey of (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol?
The InChIKey is YYKNLMBUHZDCCS-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12-13,16-17H,1,5-8H2,2-4H3/t12-,13+,15-/m0/s1.
What are the key properties of (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol?
(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol has a molecular weight of 236.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol is sourced from PubChem (CID 102519767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).