(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one

C17H28O2 — CID 11807560

IUPAC(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C17H28O2/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16-,17+/m0/s1
InChIKeyOXLWUQRYCMJFSG-UWWPHRKUSA-N
MW264.41 g/mol
LogP4.32
Rot. Bonds

About (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one

(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one (PubChem CID 11807560) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one.

Molecular Properties

Compound Name(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
PubChem CID11807560
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C17H28O2/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16-,17+/m0/s1
InChIKeyOXLWUQRYCMJFSG-UWWPHRKUSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The IUPAC name of (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one (CID 11807560) is (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one.
What is the SMILES notation for (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The canonical SMILES for (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one is CC1(C)CCC[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The InChIKey is OXLWUQRYCMJFSG-UWWPHRKUSA-N. The full InChI is InChI=1S/C17H28O2/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16-,17+/m0/s1.
What are the key properties of (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one has a molecular weight of 264.41 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one is sourced from PubChem (CID 11807560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).