(6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one

C22H28O2 — CID 139037303

IUPAC(6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one
SMILESCOc1c(C)ccc2c1[C@]1(C)CCC3=C(C)C(=O)CC[C@]3(C)[C@@H]1C2
InChIInChI=1S/C22H28O2/c1-13-6-7-15-12-18-21(3)11-9-17(23)14(2)16(21)8-10-22(18,4)19(15)20(13)24-5/h6-7,18H,8-12H2,1-5H3/t18-,21-,22+/m0/s1
InChIKeyPXDOSLPRCIOHQX-YUXAGFNASA-N
MW324.46 g/mol
LogP4.91
Rot. Bonds1

About (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one

(6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one (PubChem CID 139037303) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one.

Molecular Properties

Compound Name(6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one
PubChem CID139037303
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one
SMILESCOc1c(C)ccc2c1[C@]1(C)CCC3=C(C)C(=O)CC[C@]3(C)[C@@H]1C2
InChIInChI=1S/C22H28O2/c1-13-6-7-15-12-18-21(3)11-9-17(23)14(2)16(21)8-10-22(18,4)19(15)20(13)24-5/h6-7,18H,8-12H2,1-5H3/t18-,21-,22+/m0/s1
InChIKeyPXDOSLPRCIOHQX-YUXAGFNASA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one?
The IUPAC name of (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one (CID 139037303) is (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one.
What is the SMILES notation for (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one?
The canonical SMILES for (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one is COc1c(C)ccc2c1[C@]1(C)CCC3=C(C)C(=O)CC[C@]3(C)[C@@H]1C2.
What is the InChIKey of (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one?
The InChIKey is PXDOSLPRCIOHQX-YUXAGFNASA-N. The full InChI is InChI=1S/C22H28O2/c1-13-6-7-15-12-18-21(3)11-9-17(23)14(2)16(21)8-10-22(18,4)19(15)20(13)24-5/h6-7,18H,8-12H2,1-5H3/t18-,21-,22+/m0/s1.
What are the key properties of (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one?
(6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one has a molecular weight of 324.46 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aS,11bR)-7-methoxy-4,6a,8,11b-tetramethyl-1,2,5,6,11,11a-hexahydrobenzo[a]fluoren-3-one is sourced from PubChem (CID 139037303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).