2-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 162853335

IUPAC2-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
SMILESCC=C(C)C1OC2(C)CC(O)C3C(C)(C)CCC(=O)C3(C)C2C1O
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
InChIKeySORDASWZVRTIAH-UHFFFAOYSA-N
MW336.47 g/mol
LogP2.86
Rot. Bonds1

About 2-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

2-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 162853335) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-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 Name2-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 CID162853335
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-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
SMILESCC=C(C)C1OC2(C)CC(O)C3C(C)(C)CCC(=O)C3(C)C2C1O
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
InChIKeySORDASWZVRTIAH-UHFFFAOYSA-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 2-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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Related Compounds

(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
(1S,2R,3aR,5aS,9R,9aS,9bS)-2-[(E)-but-2-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-1,9-diol
CID 162993201
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one
CID 144627113
(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one
CID 130949681
(3aR,5S,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 125113932
5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one
CID 163114704
(4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
CID 22297702
(1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione
CID 16655229
(2S,4R,5R)-2,4,5-trihydroxy-2-methyloxan-3-one
CID 102312082
(1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one
CID 118737362
(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 42620236

Frequently Asked Questions

What is the IUPAC name of 2-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 2-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 162853335) is 2-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 2-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 2-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 CC=C(C)C1OC2(C)CC(O)C3C(C)(C)CCC(=O)C3(C)C2C1O.
What is the InChIKey of 2-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-UHFFFAOYSA-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.
What are the key properties of 2-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?
2-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 2-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 162853335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).