2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol

C20H34O3 — CID 163105655

IUPAC2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol
SMILESCC1(C)CCCC2(C)C1CCC1(C)OC(=C(CO)CCO)CC12
InChIInChI=1S/C20H34O3/c1-18(2)8-5-9-19(3)16(18)6-10-20(4)17(19)12-15(23-20)14(13-22)7-11-21/h16-17,21-22H,5-13H2,1-4H3
InChIKeyQHXLKPAAORFEPJ-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.04
Rot. Bonds3

About 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol

2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol (PubChem CID 163105655) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol.

Molecular Properties

Compound Name2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol
PubChem CID163105655
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol
SMILESCC1(C)CCCC2(C)C1CCC1(C)OC(=C(CO)CCO)CC12
InChIInChI=1S/C20H34O3/c1-18(2)8-5-9-19(3)16(18)6-10-20(4)17(19)12-15(23-20)14(13-22)7-11-21/h16-17,21-22H,5-13H2,1-4H3
InChIKeyQHXLKPAAORFEPJ-UHFFFAOYSA-N
XLogP4.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol with MolForge

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Related Compounds

(4aS,6aS,12aR,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
CID 10021720
3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 157371004
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
[5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol
CID 58975906
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
CID 11200774
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
(3-ethenyl-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)methanol
CID 14287244

Frequently Asked Questions

What is the IUPAC name of 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol?
The IUPAC name of 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol (CID 163105655) is 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol.
What is the SMILES notation for 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol?
The canonical SMILES for 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol is CC1(C)CCCC2(C)C1CCC1(C)OC(=C(CO)CCO)CC12.
What is the InChIKey of 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol?
The InChIKey is QHXLKPAAORFEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2)8-5-9-19(3)16(18)6-10-20(4)17(19)12-15(23-20)14(13-22)7-11-21/h16-17,21-22H,5-13H2,1-4H3.
What are the key properties of 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol?
2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol has a molecular weight of 322.49 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol is sourced from PubChem (CID 163105655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).