cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol

C27H42O3 — CID 66937893

IUPACcis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C1CC[C@H](C(=C)C)[C@@H](c2c(OC)cc(C(C)(C)CCCCCC)cc2OC)C1O
InChIInChI=1S/C27H42O3/c1-9-10-11-12-15-27(5,6)20-16-22(29-7)25(23(17-20)30-8)24-21(18(2)3)14-13-19(4)26(24)28/h16-17,21,24,26,28H,2,4,9-15H2,1,3,5-8H3/t21-,24+,26?/m1/s1
InChIKeySAEVAWZWVWJAPG-LTWQYWIZSA-N
MW414.63 g/mol
LogP6.94
Rot. Bonds10

About cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol

cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol (PubChem CID 66937893) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol
PubChem CID66937893
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Namecis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C1CC[C@H](C(=C)C)[C@@H](c2c(OC)cc(C(C)(C)CCCCCC)cc2OC)C1O
InChIInChI=1S/C27H42O3/c1-9-10-11-12-15-27(5,6)20-16-22(29-7)25(23(17-20)30-8)24-21(18(2)3)14-13-19(4)26(24)28/h16-17,21,24,26,28H,2,4,9-15H2,1,3,5-8H3/t21-,24+,26?/m1/s1
InChIKeySAEVAWZWVWJAPG-LTWQYWIZSA-N
XLogP6.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
CID 66937738
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
[(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
CID 90128586
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
2-(4-cyclohexylcyclohexyl)-3-methoxy-5-(2-methylhexan-2-yl)phenol
CID 71712031
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
1-methoxy-3-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene
CID 156727307
[(2S,6S)-5-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-1-methyl-3-tricyclo[4.1.0.02,7]hept-3-enyl]methanol
CID 143568824
(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol
CID 57384417
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
CID 158976259
[(1S,4S,5S)-4-[2-methoxy-6-methyl-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 174171863

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol?
The IUPAC name of cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol (CID 66937893) is cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol.
What is the SMILES notation for cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol?
The canonical SMILES for cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol is C=C1CC[C@H](C(=C)C)[C@@H](c2c(OC)cc(C(C)(C)CCCCCC)cc2OC)C1O.
What is the InChIKey of cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol?
The InChIKey is SAEVAWZWVWJAPG-LTWQYWIZSA-N. The full InChI is InChI=1S/C27H42O3/c1-9-10-11-12-15-27(5,6)20-16-22(29-7)25(23(17-20)30-8)24-21(18(2)3)14-13-19(4)26(24)28/h16-17,21,24,26,28H,2,4,9-15H2,1,3,5-8H3/t21-,24+,26?/m1/s1.
What are the key properties of cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol?
cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol has a molecular weight of 414.63 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol is sourced from PubChem (CID 66937893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).