(3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

C20H33ClO3 — CID 637826

IUPAC(3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CCl)CC[C@@H]21
InChIInChI=1S/C20H33ClO3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,23H,6-12H2,1-5H3/t13-,14+,16-,18-,19+,20-/m1/s1
InChIKeyWUVFQBDFNUJWIH-RUOLKGTKSA-N
MW356.93 g/mol
LogP4.34
Rot. Bonds2

About (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

(3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (PubChem CID 637826) has the molecular formula C20H33ClO3 and a molecular weight of 356.93 g/mol. Its IUPAC name is (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.

Molecular Properties

Compound Name(3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
PubChem CID637826
Molecular FormulaC20H33ClO3
Molecular Weight356.93 g/mol
Exact Mass356.21
IUPAC Name(3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CCl)CC[C@@H]21
InChIInChI=1S/C20H33ClO3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,23H,6-12H2,1-5H3/t13-,14+,16-,18-,19+,20-/m1/s1
InChIKeyWUVFQBDFNUJWIH-RUOLKGTKSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The IUPAC name of (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (CID 637826) is (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.
What is the SMILES notation for (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The canonical SMILES for (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CCl)CC[C@@H]21.
What is the InChIKey of (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The InChIKey is WUVFQBDFNUJWIH-RUOLKGTKSA-N. The full InChI is InChI=1S/C20H33ClO3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,23H,6-12H2,1-5H3/t13-,14+,16-,18-,19+,20-/m1/s1.
What are the key properties of (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
(3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one has a molecular weight of 356.93 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is sourced from PubChem (CID 637826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).