(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol

C22H38O2 — CID 102471984

IUPAC(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol
SMILESC=CC[C@@H]1[C@@H](CO)[C@@H](O)C[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H38O2/c1-6-8-16-15(14-23)17(24)13-19-21(16,4)12-9-18-20(2,3)10-7-11-22(18,19)5/h6,15-19,23-24H,1,7-14H2,2-5H3/t15-,16-,17+,18+,19+,21+,22+/m1/s1
InChIKeyAZPOUSJJWQIBBG-JCNKSZRGSA-N
MW334.54 g/mol
LogP4.80
Rot. Bonds3

About (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol

(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol (PubChem CID 102471984) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol
PubChem CID102471984
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol
SMILESC=CC[C@@H]1[C@@H](CO)[C@@H](O)C[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H38O2/c1-6-8-16-15(14-23)17(24)13-19-21(16,4)12-9-18-20(2,3)10-7-11-22(18,19)5/h6,15-19,23-24H,1,7-14H2,2-5H3/t15-,16-,17+,18+,19+,21+,22+/m1/s1
InChIKeyAZPOUSJJWQIBBG-JCNKSZRGSA-N
XLogP4.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol with MolForge

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Related Compounds

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CID 91753529
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CID 124561700
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol?
The IUPAC name of (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol (CID 102471984) is (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol.
What is the SMILES notation for (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol?
The canonical SMILES for (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol is C=CC[C@@H]1[C@@H](CO)[C@@H](O)C[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol?
The InChIKey is AZPOUSJJWQIBBG-JCNKSZRGSA-N. The full InChI is InChI=1S/C22H38O2/c1-6-8-16-15(14-23)17(24)13-19-21(16,4)12-9-18-20(2,3)10-7-11-22(18,19)5/h6,15-19,23-24H,1,7-14H2,2-5H3/t15-,16-,17+,18+,19+,21+,22+/m1/s1.
What are the key properties of (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol?
(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol has a molecular weight of 334.54 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol is sourced from PubChem (CID 102471984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).