(4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one

C22H30Cl2O2 — CID 11682704

About (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one

(4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one (PubChem CID 11682704) has the molecular formula C22H30Cl2O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one.

Molecular Properties

• Compound Name: (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
• PubChem CID: 11682704
• Molecular Formula: C22H30Cl2O2
• Molecular Weight: 397.39 g/mol
• Exact Mass: 396.16
• IUPAC Name: (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
• SMILES: C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C(Cl)[C@@]3(O)CCl)[C@H]12
• InChI: InChI=1S/C22H30Cl2O2/c1-13-10-14-11-15(25)6-8-20(14,2)16-7-9-21(3)17(19(13)16)4-5-18(24)22(21,26)12-23/h5,11,13,16-17,19,26H,4,6-10,12H2,1-3H3/t13-,16+,17+,19-,20+,21+,22+/m1/s1
• InChIKey: OMKGLAMFUGAPTH-GFDYAFGLSA-N
• XLogP: 5.47
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.39
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one?

The IUPAC name of (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one (CID 11682704) is (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one.

What is the SMILES notation for (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one?

The canonical SMILES for (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one is C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C(Cl)[C@@]3(O)CCl)[C@H]12.

What is the InChIKey of (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one?

The InChIKey is OMKGLAMFUGAPTH-GFDYAFGLSA-N. The full InChI is InChI=1S/C22H30Cl2O2/c1-13-10-14-11-15(25)6-8-20(14,2)16-7-9-21(3)17(19(13)16)4-5-18(24)22(21,26)12-23/h5,11,13,16-17,19,26H,4,6-10,12H2,1-3H3/t13-,16+,17+,19-,20+,21+,22+/m1/s1.

What are the key properties of (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one?

(4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one has a molecular weight of 397.39 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one is sourced from PubChem (CID 11682704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).