(3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

C15H24O4 — CID 44576063

IUPAC(3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@@H](O)[C@@](C)(O)[C@H]21
InChIInChI=1S/C15H24O4/c1-8-9-4-6-14(2)7-5-10(16)15(3,18)12(14)11(9)19-13(8)17/h8-12,16,18H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1
InChIKeyYNTYCWJZUUWXLK-PDIQHLCYSA-N
MW268.35 g/mol
LogP1.49
Rot. Bonds

About (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 44576063) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID44576063
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@@H](O)[C@@](C)(O)[C@H]21
InChIInChI=1S/C15H24O4/c1-8-9-4-6-14(2)7-5-10(16)15(3,18)12(14)11(9)19-13(8)17/h8-12,16,18H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1
InChIKeyYNTYCWJZUUWXLK-PDIQHLCYSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (CID 44576063) is (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@@H](O)[C@@](C)(O)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is YNTYCWJZUUWXLK-PDIQHLCYSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-9-4-6-14(2)7-5-10(16)15(3,18)12(14)11(9)19-13(8)17/h8-12,16,18H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1.
What are the key properties of (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,8R,9S,9aS,9bS)-8,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 44576063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).