(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one

C14H20O4 — CID 139587067

IUPAC(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESC[C@@]12C(=O)OC[C@]1(O)C=C[C@@H]1C[C@H](CO)CC[C@H]12
InChIInChI=1S/C14H20O4/c1-13-11-3-2-9(7-15)6-10(11)4-5-14(13,17)8-18-12(13)16/h4-5,9-11,15,17H,2-3,6-8H2,1H3/t9-,10-,11-,13-,14-/m1/s1
InChIKeyBEWMYGSBKPWECJ-JIFFNSBPSA-N
MW252.31 g/mol
LogP0.88
Rot. Bonds1

About (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one

(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one (PubChem CID 139587067) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
PubChem CID139587067
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESC[C@@]12C(=O)OC[C@]1(O)C=C[C@@H]1C[C@H](CO)CC[C@H]12
InChIInChI=1S/C14H20O4/c1-13-11-3-2-9(7-15)6-10(11)4-5-14(13,17)8-18-12(13)16/h4-5,9-11,15,17H,2-3,6-8H2,1H3/t9-,10-,11-,13-,14-/m1/s1
InChIKeyBEWMYGSBKPWECJ-JIFFNSBPSA-N
XLogP0.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The IUPAC name of (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one (CID 139587067) is (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one.
What is the SMILES notation for (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The canonical SMILES for (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one is C[C@@]12C(=O)OC[C@]1(O)C=C[C@@H]1C[C@H](CO)CC[C@H]12.
What is the InChIKey of (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The InChIKey is BEWMYGSBKPWECJ-JIFFNSBPSA-N. The full InChI is InChI=1S/C14H20O4/c1-13-11-3-2-9(7-15)6-10(11)4-5-14(13,17)8-18-12(13)16/h4-5,9-11,15,17H,2-3,6-8H2,1H3/t9-,10-,11-,13-,14-/m1/s1.
What are the key properties of (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one?
(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one has a molecular weight of 252.31 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 139587067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).