(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

C20H34O3 — CID 162993201

IUPAC(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
SMILESC/C=C(\C)[C@H]1O[C@]2(C)CC[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2[C@@H]1O
InChIInChI=1S/C20H34O3/c1-7-12(2)16-15(22)17-19(5,23-16)11-8-13-18(3,4)10-9-14(21)20(13,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16+,17-,19+,20+/m0/s1
InChIKeySPDBGHVIBJGSPV-MZLYOLCLSA-N
MW322.49 g/mol
LogP3.68
Rot. Bonds1

About (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

(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 (PubChem CID 162993201) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162993201
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(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
SMILESC/C=C(\C)[C@H]1O[C@]2(C)CC[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2[C@@H]1O
InChIInChI=1S/C20H34O3/c1-7-12(2)16-15(22)17-19(5,23-16)11-8-13-18(3,4)10-9-14(21)20(13,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16+,17-,19+,20+/m0/s1
InChIKeySPDBGHVIBJGSPV-MZLYOLCLSA-N
XLogP3.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
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
(4S,8R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol
CID 22297263
(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
CID 11887181
2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine
CID 44605340
(1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol
CID 10946660
(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 98101795
3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 123771473
(1'S,2'R,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-ol
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(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol
CID 101051820
(2R,3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-2-ol
CID 14240412
(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol
CID 130809034

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(\C)[C@H]1O[C@]2(C)CC[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is SPDBGHVIBJGSPV-MZLYOLCLSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-12(2)16-15(22)17-19(5,23-16)11-8-13-18(3,4)10-9-14(21)20(13,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16+,17-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 322.49 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162993201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).