(1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

C15H22O4 — CID 38363412

IUPAC(1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC=C1C(=O)O[C@@H](O)[C@@]12O
InChIInChI=1S/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3/t10-,12+,14-,15-/m0/s1
InChIKeyXLGNZQXMDVSKOV-FDEJFUCISA-N
MW266.34 g/mol
LogP1.76
Rot. Bonds

About (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

(1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (PubChem CID 38363412) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
PubChem CID38363412
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC=C1C(=O)O[C@@H](O)[C@@]12O
InChIInChI=1S/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3/t10-,12+,14-,15-/m0/s1
InChIKeyXLGNZQXMDVSKOV-FDEJFUCISA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The IUPAC name of (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (CID 38363412) is (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one.
What is the SMILES notation for (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The canonical SMILES for (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one is CC1(C)CCC[C@@]2(C)[C@H]1CC=C1C(=O)O[C@@H](O)[C@@]12O.
What is the InChIKey of (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The InChIKey is XLGNZQXMDVSKOV-FDEJFUCISA-N. The full InChI is InChI=1S/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3/t10-,12+,14-,15-/m0/s1.
What are the key properties of (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
(1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one has a molecular weight of 266.34 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one is sourced from PubChem (CID 38363412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).