[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate

C24H30O6 — CID 23252568

IUPAC[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate
SMILESCC(=O)OC1=C2C(C)(C)CCC[C@]2(C)c2c(cc(C(C)C)c(OC(C)=O)c2O)C1=O
InChIInChI=1S/C24H30O6/c1-12(2)15-11-16-17(19(28)20(15)29-13(3)25)24(7)10-8-9-23(5,6)22(24)21(18(16)27)30-14(4)26/h11-12,28H,8-10H2,1-7H3/t24-/m1/s1
InChIKeyXNRQPKSDPJIFHG-XMMPIXPASA-N
MW414.50 g/mol
LogP4.92
Rot. Bonds3

About [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate

[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate (PubChem CID 23252568) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate
PubChem CID23252568
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate
SMILESCC(=O)OC1=C2C(C)(C)CCC[C@]2(C)c2c(cc(C(C)C)c(OC(C)=O)c2O)C1=O
InChIInChI=1S/C24H30O6/c1-12(2)15-11-16-17(19(28)20(15)29-13(3)25)24(7)10-8-9-23(5,6)22(24)21(18(16)27)30-14(4)26/h11-12,28H,8-10H2,1-7H3/t24-/m1/s1
InChIKeyXNRQPKSDPJIFHG-XMMPIXPASA-N
XLogP4.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate
CID 23256860
(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
CID 101313319
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 14314747
[2,6-bis(2-propan-2-ylphenyl)phenyl] acetate
CID 101088092
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128
3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
CID 14378891
(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate
CID 11129114
methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155523182
methyl (1R,4aS,10aR)-5,6-dimethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 11731845
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one
CID 162928996

Frequently Asked Questions

What is the IUPAC name of [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate?
The IUPAC name of [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate (CID 23252568) is [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate.
What is the SMILES notation for [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate?
The canonical SMILES for [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate is CC(=O)OC1=C2C(C)(C)CCC[C@]2(C)c2c(cc(C(C)C)c(OC(C)=O)c2O)C1=O.
What is the InChIKey of [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate?
The InChIKey is XNRQPKSDPJIFHG-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30O6/c1-12(2)15-11-16-17(19(28)20(15)29-13(3)25)24(7)10-8-9-23(5,6)22(24)21(18(16)27)30-14(4)26/h11-12,28H,8-10H2,1-7H3/t24-/m1/s1.
What are the key properties of [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate?
[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate has a molecular weight of 414.50 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate is sourced from PubChem (CID 23252568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).