2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol

C19H26O2 — CID 139494847

IUPAC2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@H]1CC=C(C)C[C@@H]1c1c(O)cc(CCC)cc1O
InChIInChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h7,10-11,15-16,20-21H,2,5-6,8-9H2,1,3-4H3/t15-,16+/m1/s1
InChIKeyORIYPICUSOGUOA-CVEARBPZSA-N
MW286.42 g/mol
LogP5.07
Rot. Bonds4

About 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol

2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol (PubChem CID 139494847) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol
PubChem CID139494847
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@H]1CC=C(C)C[C@@H]1c1c(O)cc(CCC)cc1O
InChIInChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h7,10-11,15-16,20-21H,2,5-6,8-9H2,1,3-4H3/t15-,16+/m1/s1
InChIKeyORIYPICUSOGUOA-CVEARBPZSA-N
XLogP5.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153343142
4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol
CID 165122462
(8aR)-6,9,9-trimethyl-2-propyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol
CID 156642763
2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate
CID 130265263
N-[2-[2-[2-[2-[2-[2-[2-[2-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-6-pentylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-6-pentylbenzamide
CID 159357885
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932
(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 134848646
2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153280630
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494848
4,6-dibromo-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol;2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 157196355
6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane
CID 142136715
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol;2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-5-pentylbenzene-1,3-diol;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol
CID 167532519

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol?
The IUPAC name of 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol (CID 139494847) is 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol.
What is the SMILES notation for 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol?
The canonical SMILES for 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol is C=C(C)[C@H]1CC=C(C)C[C@@H]1c1c(O)cc(CCC)cc1O.
What is the InChIKey of 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol?
The InChIKey is ORIYPICUSOGUOA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h7,10-11,15-16,20-21H,2,5-6,8-9H2,1,3-4H3/t15-,16+/m1/s1.
What are the key properties of 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol?
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol has a molecular weight of 286.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol is sourced from PubChem (CID 139494847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).