(3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one

C15H24O4 — CID 162969742

IUPAC(3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@]23[C@@H](O)[C@](C)(O)CC[C@@H]13
InChIInChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13+,14-,15+/m1/s1
InChIKeyFONFQQKKCDVNRC-HEDVPHRJSA-N
MW268.35 g/mol
LogP1.49
Rot. Bonds

About (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one

(3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one (PubChem CID 162969742) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
PubChem CID162969742
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@]23[C@@H](O)[C@](C)(O)CC[C@@H]13
InChIInChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13+,14-,15+/m1/s1
InChIKeyFONFQQKKCDVNRC-HEDVPHRJSA-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 (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one (CID 162969742) is (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@]23[C@@H](O)[C@](C)(O)CC[C@@H]13.
What is the InChIKey of (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one?
The InChIKey is FONFQQKKCDVNRC-HEDVPHRJSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13+,14-,15+/m1/s1.
What are the key properties of (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one?
(3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][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 (3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one is sourced from PubChem (CID 162969742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).