(1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one

C20H32O4 — CID 162853337

IUPAC(1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one
SMILESC/C=C(\C)[C@H]1O[C@]2(C)C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2[C@@H]1O
InChIInChI=1S/C20H32O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12,14-17,21,23H,8-10H2,1-6H3/b11-7+/t12-,14-,15-,16+,17+,19-,20+/m1/s1
InChIKeySORDASWZVRTIAH-OPCPZBQGSA-N
MW336.47 g/mol
LogP2.86
Rot. Bonds1

About (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one

(1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one (PubChem CID 162853337) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one.

Molecular Properties

Compound Name(1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one
PubChem CID162853337
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one
SMILESC/C=C(\C)[C@H]1O[C@]2(C)C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2[C@@H]1O
InChIInChI=1S/C20H32O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12,14-17,21,23H,8-10H2,1-6H3/b11-7+/t12-,14-,15-,16+,17+,19-,20+/m1/s1
InChIKeySORDASWZVRTIAH-OPCPZBQGSA-N
XLogP2.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one?
The IUPAC name of (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one (CID 162853337) is (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one.
What is the SMILES notation for (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one?
The canonical SMILES for (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one is C/C=C(\C)[C@H]1O[C@]2(C)C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one?
The InChIKey is SORDASWZVRTIAH-OPCPZBQGSA-N. The full InChI is InChI=1S/C20H32O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12,14-17,21,23H,8-10H2,1-6H3/b11-7+/t12-,14-,15-,16+,17+,19-,20+/m1/s1.
What are the key properties of (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one?
(1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one has a molecular weight of 336.47 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR,5R,5aS,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one is sourced from PubChem (CID 162853337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).