(4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one

C21H22O2 — CID 11066740

IUPAC(4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESO=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIInChI=1S/C21H22O2/c22-18-8-9-20-16(12-18)6-7-17-13-19(23)10-11-21(17,20)14-15-4-2-1-3-5-15/h1-5,8-9,12,17,22H,6-7,10-11,13-14H2/t17-,21+/m1/s1
InChIKeyRMPXVMMQXKFIHM-UTKZUKDTSA-N
MW306.40 g/mol
LogP4.19
Rot. Bonds2

About (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one

(4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one (PubChem CID 11066740) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
PubChem CID11066740
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Name(4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESO=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIInChI=1S/C21H22O2/c22-18-8-9-20-16(12-18)6-7-17-13-19(23)10-11-21(17,20)14-15-4-2-1-3-5-15/h1-5,8-9,12,17,22H,6-7,10-11,13-14H2/t17-,21+/m1/s1
InChIKeyRMPXVMMQXKFIHM-UTKZUKDTSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The IUPAC name of (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one (CID 11066740) is (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The canonical SMILES for (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one is O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1.
What is the InChIKey of (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The InChIKey is RMPXVMMQXKFIHM-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H22O2/c22-18-8-9-20-16(12-18)6-7-17-13-19(23)10-11-21(17,20)14-15-4-2-1-3-5-15/h1-5,8-9,12,17,22H,6-7,10-11,13-14H2/t17-,21+/m1/s1.
What are the key properties of (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
(4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one has a molecular weight of 306.40 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one is sourced from PubChem (CID 11066740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).