(4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one

C16H20O6 — CID 139183138

IUPAC(4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one
SMILESCOc1ccc(OC)c2c1C(=O)[C@@H](O)[C@]1(O)CCCC[C@]21O
InChIInChI=1S/C16H20O6/c1-21-9-5-6-10(22-2)12-11(9)13(17)14(18)16(20)8-4-3-7-15(12,16)19/h5-6,14,18-20H,3-4,7-8H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyRPAPIOLPIRINRW-OWCLPIDISA-N
MW308.33 g/mol
LogP0.75
Rot. Bonds2

About (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one

(4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one (PubChem CID 139183138) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one
PubChem CID139183138
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one
SMILESCOc1ccc(OC)c2c1C(=O)[C@@H](O)[C@]1(O)CCCC[C@]21O
InChIInChI=1S/C16H20O6/c1-21-9-5-6-10(22-2)12-11(9)13(17)14(18)16(20)8-4-3-7-15(12,16)19/h5-6,14,18-20H,3-4,7-8H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyRPAPIOLPIRINRW-OWCLPIDISA-N
XLogP0.75
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one?
The IUPAC name of (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one (CID 139183138) is (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one.
What is the SMILES notation for (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one?
The canonical SMILES for (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one is COc1ccc(OC)c2c1C(=O)[C@@H](O)[C@]1(O)CCCC[C@]21O.
What is the InChIKey of (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one?
The InChIKey is RPAPIOLPIRINRW-OWCLPIDISA-N. The full InChI is InChI=1S/C16H20O6/c1-21-9-5-6-10(22-2)12-11(9)13(17)14(18)16(20)8-4-3-7-15(12,16)19/h5-6,14,18-20H,3-4,7-8H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one?
(4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one has a molecular weight of 308.33 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10S,10aR)-4a,10,10a-trihydroxy-5,8-dimethoxy-2,3,4,10-tetrahydro-1H-phenanthren-9-one is sourced from PubChem (CID 139183138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).