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

C20H34O2 — CID 101371466

IUPAC(1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)C(C(C)CC[C@@H]2[C@@H](C)C3(C)CC[C@]2(C)O3)CC1
InChIInChI=1S/C20H34O2/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/h12,14-18,21H,6-11H2,1-5H3/t14?,15-,16?,17-,18-,19?,20+/m1/s1
InChIKeyJTUWBMRONSWGPE-MODAFTMZSA-N
MW306.49 g/mol
LogP4.71
Rot. Bonds4

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

(1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol (PubChem CID 101371466) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol
PubChem CID101371466
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)C(C(C)CC[C@@H]2[C@@H](C)C3(C)CC[C@]2(C)O3)CC1
InChIInChI=1S/C20H34O2/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/h12,14-18,21H,6-11H2,1-5H3/t14?,15-,16?,17-,18-,19?,20+/m1/s1
InChIKeyJTUWBMRONSWGPE-MODAFTMZSA-N
XLogP4.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-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
Myrrhanol A
CID 42608309
(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
15-Hydroxy-alpha-cadinol
CID 11031950
(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
(1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
CID 44566715
[(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
Agripilol C
CID 101960567
(Z)-2-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]but-2-ene-1,4-diol
CID 122182471
(1S,4S,4aR,8aR)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 137654875
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol (CID 101371466) is (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol is CC1=C[C@@H](O)C(C(C)CC[C@@H]2[C@@H](C)C3(C)CC[C@]2(C)O3)CC1.
What is the InChIKey of (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol?
The InChIKey is JTUWBMRONSWGPE-MODAFTMZSA-N. The full InChI is InChI=1S/C20H34O2/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/h12,14-18,21H,6-11H2,1-5H3/t14?,15-,16?,17-,18-,19?,20+/m1/s1.
What are the key properties of (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol?
(1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-6-[4-[(1S,2R,3R)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 101371466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).