(1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one

C20H31BrO3 — CID 24850618

IUPAC(1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one
SMILESCC(C)[C@@H]1CC=C[C@H]2[C@H]3[C@](C)(CC[C@]12CBr)[C@H](O)CC(=O)[C@@]3(C)O
InChIInChI=1S/C20H31BrO3/c1-12(2)13-6-5-7-14-17-18(3,8-9-20(13,14)11-21)15(22)10-16(23)19(17,4)24/h5,7,12-15,17,22,24H,6,8-11H2,1-4H3/t13-,14-,15+,17-,18+,19+,20-/m0/s1
InChIKeyZKYQFPARPNOWGE-DONSJTAYSA-N
MW399.37 g/mol
LogP3.72
Rot. Bonds2

About (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one

(1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one (PubChem CID 24850618) has the molecular formula C20H31BrO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one
PubChem CID24850618
Molecular FormulaC20H31BrO3
Molecular Weight399.37 g/mol
Exact Mass398.15
IUPAC Name(1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one
SMILESCC(C)[C@@H]1CC=C[C@H]2[C@H]3[C@](C)(CC[C@]12CBr)[C@H](O)CC(=O)[C@@]3(C)O
InChIInChI=1S/C20H31BrO3/c1-12(2)13-6-5-7-14-17-18(3,8-9-20(13,14)11-21)15(22)10-16(23)19(17,4)24/h5,7,12-15,17,22,24H,6,8-11H2,1-4H3/t13-,14-,15+,17-,18+,19+,20-/m0/s1
InChIKeyZKYQFPARPNOWGE-DONSJTAYSA-N
XLogP3.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one?
The IUPAC name of (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one (CID 24850618) is (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one.
What is the SMILES notation for (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one?
The canonical SMILES for (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one is CC(C)[C@@H]1CC=C[C@H]2[C@H]3[C@](C)(CC[C@]12CBr)[C@H](O)CC(=O)[C@@]3(C)O.
What is the InChIKey of (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one?
The InChIKey is ZKYQFPARPNOWGE-DONSJTAYSA-N. The full InChI is InChI=1S/C20H31BrO3/c1-12(2)13-6-5-7-14-17-18(3,8-9-20(13,14)11-21)15(22)10-16(23)19(17,4)24/h5,7,12-15,17,22,24H,6,8-11H2,1-4H3/t13-,14-,15+,17-,18+,19+,20-/m0/s1.
What are the key properties of (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one?
(1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one has a molecular weight of 399.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,4bS,8S,8aS,10aS)-8a-(bromomethyl)-1,4-dihydroxy-4,10a-dimethyl-8-propan-2-yl-1,2,4a,4b,7,8,9,10-octahydrophenanthren-3-one is sourced from PubChem (CID 24850618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).