(4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C20H26O3 — CID 57333711

IUPAC(4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESC=Cc1c(C)ccc2c1C(=O)[C@H](O)[C@H]1C(C)(C)CC[C@@H](O)[C@]21C
InChIInChI=1S/C20H26O3/c1-6-12-11(2)7-8-13-15(12)16(22)17(23)18-19(3,4)10-9-14(21)20(13,18)5/h6-8,14,17-18,21,23H,1,9-10H2,2-5H3/t14-,17+,18+,20+/m1/s1
InChIKeyXKZQNOQYKJKHNV-FBVAEJEDSA-N
MW314.43 g/mol
LogP3.25
Rot. Bonds1

About (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 57333711) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID57333711
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESC=Cc1c(C)ccc2c1C(=O)[C@H](O)[C@H]1C(C)(C)CC[C@@H](O)[C@]21C
InChIInChI=1S/C20H26O3/c1-6-12-11(2)7-8-13-15(12)16(22)17(23)18-19(3,4)10-9-14(21)20(13,18)5/h6-8,14,17-18,21,23H,1,9-10H2,2-5H3/t14-,17+,18+,20+/m1/s1
InChIKeyXKZQNOQYKJKHNV-FBVAEJEDSA-N
XLogP3.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 57333711) is (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is C=Cc1c(C)ccc2c1C(=O)[C@H](O)[C@H]1C(C)(C)CC[C@@H](O)[C@]21C.
What is the InChIKey of (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is XKZQNOQYKJKHNV-FBVAEJEDSA-N. The full InChI is InChI=1S/C20H26O3/c1-6-12-11(2)7-8-13-15(12)16(22)17(23)18-19(3,4)10-9-14(21)20(13,18)5/h6-8,14,17-18,21,23H,1,9-10H2,2-5H3/t14-,17+,18+,20+/m1/s1.
What are the key properties of (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 314.43 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 57333711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).