(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

C15H20O3 — CID 163189296

IUPAC(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12-,13-,15-/m1/s1
InChIKeySGRJYGRCAPBLSW-WPLOAARJSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds

About (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one (PubChem CID 163189296) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID163189296
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12-,13-,15-/m1/s1
InChIKeySGRJYGRCAPBLSW-WPLOAARJSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6S,8R,8aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 118701350
(3aR,4aR,8R,8aS,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162930859
[(3aS,4aR,7R,8R,8aS,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] acetate
CID 95790013
4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287
(3aR,4S,5aS,6S,9aS,9bR)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 162879391
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate
CID 57399824
[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162963921
5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
CID 4528511
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 56931699
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 155512945
5,8-dimethyl-1-methylidene-3a,4,5,5a,6,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162882051

Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one (CID 163189296) is (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@@H]3C[C@H]12.
What is the InChIKey of (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The InChIKey is SGRJYGRCAPBLSW-WPLOAARJSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12-,13-,15-/m1/s1.
What are the key properties of (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163189296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).