(1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one

C20H30O2 — CID 131841602

IUPAC(1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
SMILESC=CC1=CC(=O)[C@@H]2C(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@@H]1C
InChIInChI=1S/C20H30O2/c1-6-13-11-15(21)18-14(12(13)2)7-8-16-19(3,4)17(22)9-10-20(16,18)5/h6,11-12,14,16-18,22H,1,7-10H2,2-5H3/t12-,14?,16-,17-,18+,20-/m1/s1
InChIKeyYIBIQGNVXNLHOE-ZIWUNDNJSA-N
MW302.46 g/mol
LogP4.15
Rot. Bonds1

About (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one

(1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one (PubChem CID 131841602) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one.

Molecular Properties

Compound Name(1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
PubChem CID131841602
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
SMILESC=CC1=CC(=O)[C@@H]2C(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@@H]1C
InChIInChI=1S/C20H30O2/c1-6-13-11-15(21)18-14(12(13)2)7-8-16-19(3,4)17(22)9-10-20(16,18)5/h6,11-12,14,16-18,22H,1,7-10H2,2-5H3/t12-,14?,16-,17-,18+,20-/m1/s1
InChIKeyYIBIQGNVXNLHOE-ZIWUNDNJSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one?
The IUPAC name of (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one (CID 131841602) is (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one.
What is the SMILES notation for (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one?
The canonical SMILES for (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one is C=CC1=CC(=O)[C@@H]2C(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@@H]1C.
What is the InChIKey of (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one?
The InChIKey is YIBIQGNVXNLHOE-ZIWUNDNJSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-13-11-15(21)18-14(12(13)2)7-8-16-19(3,4)17(22)9-10-20(16,18)5/h6,11-12,14,16-18,22H,1,7-10H2,2-5H3/t12-,14?,16-,17-,18+,20-/m1/s1.
What are the key properties of (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one?
(1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one has a molecular weight of 302.46 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bR,7R,8aS)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one is sourced from PubChem (CID 131841602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).