2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol

C36H48O3 — CID 155605936

IUPAC2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
SMILESC=C(C)[C@H]1CCC(C)=CC1c1c(O)c(C2C=C(C)CC[C@H]2C(=C)C)c(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c1O
InChIInChI=1S/C36H48O3/c1-19(2)25-13-10-22(7)16-28(25)31-34(37)32(29-17-23(8)11-14-26(29)20(3)4)36(39)33(35(31)38)30-18-24(9)12-15-27(30)21(5)6/h16-18,25-30,37-39H,1,3,5,10-15H2,2,4,6-9H3/t25-,26-,27+,28+,29?,30?/m0/s1
InChIKeyYPCJNTLUTHZTFV-GBMLFSNWSA-N
MW528.78 g/mol
LogP9.85
Rot. Bonds6

About 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol

2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol (PubChem CID 155605936) has the molecular formula C36H48O3 and a molecular weight of 528.78 g/mol. Its IUPAC name is 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
PubChem CID155605936
Molecular FormulaC36H48O3
Molecular Weight528.78 g/mol
Exact Mass528.36
IUPAC Name2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
SMILESC=C(C)[C@H]1CCC(C)=CC1c1c(O)c(C2C=C(C)CC[C@H]2C(=C)C)c(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c1O
InChIInChI=1S/C36H48O3/c1-19(2)25-13-10-22(7)16-28(25)31-34(37)32(29-17-23(8)11-14-26(29)20(3)4)36(39)33(35(31)38)30-18-24(9)12-15-27(30)21(5)6/h16-18,25-30,37-39H,1,3,5,10-15H2,2,4,6-9H3/t25-,26-,27+,28+,29?,30?/m0/s1
InChIKeyYPCJNTLUTHZTFV-GBMLFSNWSA-N
XLogP9.85
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 134237519
2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 158896633
3-fluoro-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenol
CID 134237509
4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 170775324
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 170610378
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926
5-(2-ethoxyethyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 127044760
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol
CID 170680631

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol (CID 155605936) is 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol is C=C(C)[C@H]1CCC(C)=CC1c1c(O)c(C2C=C(C)CC[C@H]2C(=C)C)c(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c1O.
What is the InChIKey of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol?
The InChIKey is YPCJNTLUTHZTFV-GBMLFSNWSA-N. The full InChI is InChI=1S/C36H48O3/c1-19(2)25-13-10-22(7)16-28(25)31-34(37)32(29-17-23(8)11-14-26(29)20(3)4)36(39)33(35(31)38)30-18-24(9)12-15-27(30)21(5)6/h16-18,25-30,37-39H,1,3,5,10-15H2,2,4,6-9H3/t25-,26-,27+,28+,29?,30?/m0/s1.
What are the key properties of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol?
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol has a molecular weight of 528.78 g/mol, XLogP of 9.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol is sourced from PubChem (CID 155605936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).