(4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C20H26O2 — CID 156580608

IUPAC(4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESC=Cc1c(C)ccc2c1C(=O)C[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C
InChIInChI=1S/C20H26O2/c1-6-13-12(2)7-8-14-18(13)15(21)11-16-19(3,4)10-9-17(22)20(14,16)5/h6-8,16-17,22H,1,9-11H2,2-5H3/t16-,17+,20+/m1/s1
InChIKeyVZQGLNZUGOCMLG-UWVAXJGDSA-N
MW298.43 g/mol
LogP4.28
Rot. Bonds1

About (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 156580608) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID156580608
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESC=Cc1c(C)ccc2c1C(=O)C[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C
InChIInChI=1S/C20H26O2/c1-6-13-12(2)7-8-14-18(13)15(21)11-16-19(3,4)10-9-17(22)20(14,16)5/h6-8,16-17,22H,1,9-11H2,2-5H3/t16-,17+,20+/m1/s1
InChIKeyVZQGLNZUGOCMLG-UWVAXJGDSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 156580608) is (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is C=Cc1c(C)ccc2c1C(=O)C[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C.
What is the InChIKey of (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is VZQGLNZUGOCMLG-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H26O2/c1-6-13-12(2)7-8-14-18(13)15(21)11-16-19(3,4)10-9-17(22)20(14,16)5/h6-8,16-17,22H,1,9-11H2,2-5H3/t16-,17+,20+/m1/s1.
What are the key properties of (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 298.43 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,10aR)-8-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 156580608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).