(1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol

C20H32O2 — CID 102160637

IUPAC(1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)[C@@H]([C@@H](C)/C=C\[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1
InChIInChI=1S/C20H32O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h7,9,12,14-18,21H,6,8,10-11H2,1-5H3/b9-7-/t14-,15+,16+,17+,18+,19+,20-/m0/s1
InChIKeyLGOUFPAXYMCOPF-QWALFSLKSA-N
MW304.47 g/mol
LogP4.49
Rot. Bonds3

About (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol

(1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol (PubChem CID 102160637) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol
PubChem CID102160637
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)[C@@H]([C@@H](C)/C=C\[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1
InChIInChI=1S/C20H32O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h7,9,12,14-18,21H,6,8,10-11H2,1-5H3/b9-7-/t14-,15+,16+,17+,18+,19+,20-/m0/s1
InChIKeyLGOUFPAXYMCOPF-QWALFSLKSA-N
XLogP4.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

Laurenditerpenol
CID 11174259
(1S,6R)-3-methyl-6-{(1S)-1-methyl-3-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]hept-2-yl]propyl}cyclohex-2-en-1-ol
CID 44434920
(1S,6R)-3-methyl-6-{(1R)-1-methyl-3-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]hept-2-yl]propyl}cyclohex-2-en-1-ol
CID 44434921
(1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
CID 15747920
(1R,6S)-3-methyl-6-{(1R)-1-methyl-3-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]hept-2-yl]propyl}cyclohex-2-en-1-ol
CID 44434922
[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol
CID 101461292
(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol
CID 155541690
(1R,3E,6S,7E,11R,12R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-diene-6,12-diol
CID 102408592
(1S,6R)-3-methyl-6-[(2R)-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol
CID 24740981
(1R,6R)-3-methyl-6-[(2S)-4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol
CID 24741802
(1S,4aS,5R,8S,8aR)-2,5-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-4,4a,6,7,8,8a-hexahydro-1H-naphthalene-1,5-diol
CID 102060692
Fusarielin H
CID 146684605

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol (CID 102160637) is (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol is CC1=C[C@@H](O)[C@@H]([C@@H](C)/C=C\[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1.
What is the InChIKey of (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol?
The InChIKey is LGOUFPAXYMCOPF-QWALFSLKSA-N. The full InChI is InChI=1S/C20H32O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h7,9,12,14-18,21H,6,8,10-11H2,1-5H3/b9-7-/t14-,15+,16+,17+,18+,19+,20-/m0/s1.
What are the key properties of (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol?
(1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol has a molecular weight of 304.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methyl-6-[(Z,2S)-4-[(1S,2R,3R,4R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 102160637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).