(3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one

C15H24O4 — CID 175202748

IUPAC(3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]23C(=O)OC[C@]2(O)[C@@H](CO)CC[C@@H]13
InChIInChI=1S/C15H24O4/c1-13(2)6-3-7-14-11(13)5-4-10(8-16)15(14,18)9-19-12(14)17/h10-11,16,18H,3-9H2,1-2H3/t10-,11+,14+,15+/m1/s1
InChIKeyWLORBGDSFAQVCF-PKIAMQTDSA-N
MW268.35 g/mol
LogP1.49
Rot. Bonds1

About (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one

(3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one (PubChem CID 175202748) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
PubChem CID175202748
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]23C(=O)OC[C@]2(O)[C@@H](CO)CC[C@@H]13
InChIInChI=1S/C15H24O4/c1-13(2)6-3-7-14-11(13)5-4-10(8-16)15(14,18)9-19-12(14)17/h10-11,16,18H,3-9H2,1-2H3/t10-,11+,14+,15+/m1/s1
InChIKeyWLORBGDSFAQVCF-PKIAMQTDSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
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 (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The IUPAC name of (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one (CID 175202748) is (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one.
What is the SMILES notation for (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The canonical SMILES for (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one is CC1(C)CCC[C@]23C(=O)OC[C@]2(O)[C@@H](CO)CC[C@@H]13.
What is the InChIKey of (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The InChIKey is WLORBGDSFAQVCF-PKIAMQTDSA-N. The full InChI is InChI=1S/C15H24O4/c1-13(2)6-3-7-14-11(13)5-4-10(8-16)15(14,18)9-19-12(14)17/h10-11,16,18H,3-9H2,1-2H3/t10-,11+,14+,15+/m1/s1.
What are the key properties of (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
(3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one has a molecular weight of 268.35 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS,10aR)-3a-hydroxy-4-(hydroxymethyl)-7,7-dimethyl-3,4,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one is sourced from PubChem (CID 175202748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).