(4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one

C21H20O2 — CID 11822858

IUPAC(4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one
SMILESO=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
InChIInChI=1S/C21H20O2/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/h1-5,8-9,12-13,22H,6-7,10-11,14H2/t21-/m0/s1
InChIKeyRTYKMFMHRRYCIK-NRFANRHFSA-N
MW304.39 g/mol
LogP4.11
Rot. Bonds2

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

(4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one (PubChem CID 11822858) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one
PubChem CID11822858
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one
SMILESO=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
InChIInChI=1S/C21H20O2/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/h1-5,8-9,12-13,22H,6-7,10-11,14H2/t21-/m0/s1
InChIKeyRTYKMFMHRRYCIK-NRFANRHFSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one?
The IUPAC name of (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one (CID 11822858) is (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one.
What is the SMILES notation for (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one?
The canonical SMILES for (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one is O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1.
What is the InChIKey of (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one?
The InChIKey is RTYKMFMHRRYCIK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20O2/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/h1-5,8-9,12-13,22H,6-7,10-11,14H2/t21-/m0/s1.
What are the key properties of (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one?
(4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one has a molecular weight of 304.39 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-benzyl-7-hydroxy-3,4,9,10-tetrahydrophenanthren-2-one is sourced from PubChem (CID 11822858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).