(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran

C26H38O3 — CID 11486359

IUPAC(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran
SMILESCOc1ccc(COC/C=C\C[C@@H]2C=CC[C@@H](C[C@@H](C)CCC=C(C)C)O2)cc1
InChIInChI=1S/C26H38O3/c1-21(2)9-7-10-22(3)19-26-13-8-12-25(29-26)11-5-6-18-28-20-23-14-16-24(27-4)17-15-23/h5-6,8-9,12,14-17,22,25-26H,7,10-11,13,18-20H2,1-4H3/b6-5-/t22-,25+,26-/m0/s1
InChIKeyJNZJWLGPULYGBI-KFAIRNTFSA-N
MW398.59 g/mol
LogP6.64
Rot. Bonds12

About (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran

(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran (PubChem CID 11486359) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran
PubChem CID11486359
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran
SMILESCOc1ccc(COC/C=C\C[C@@H]2C=CC[C@@H](C[C@@H](C)CCC=C(C)C)O2)cc1
InChIInChI=1S/C26H38O3/c1-21(2)9-7-10-22(3)19-26-13-8-12-25(29-26)11-5-6-18-28-20-23-14-16-24(27-4)17-15-23/h5-6,8-9,12,14-17,22,25-26H,7,10-11,13,18-20H2,1-4H3/b6-5-/t22-,25+,26-/m0/s1
InChIKeyJNZJWLGPULYGBI-KFAIRNTFSA-N
XLogP6.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
CID 11003283
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
(2S,6R)-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 11335159
(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol
CID 59026990
(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol
CID 71425675
tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
CID 134843264
1-[[(Z)-3-iodoprop-2-enoxy]methyl]-4-methoxybenzene
CID 57408009
N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline
CID 134862029
(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
CID 102467318
ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate
CID 11451580
3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
(2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid
CID 155024023

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran (CID 11486359) is (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran is COc1ccc(COC/C=C\C[C@@H]2C=CC[C@@H](C[C@@H](C)CCC=C(C)C)O2)cc1.
What is the InChIKey of (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran?
The InChIKey is JNZJWLGPULYGBI-KFAIRNTFSA-N. The full InChI is InChI=1S/C26H38O3/c1-21(2)9-7-10-22(3)19-26-13-8-12-25(29-26)11-5-6-18-28-20-23-14-16-24(27-4)17-15-23/h5-6,8-9,12,14-17,22,25-26H,7,10-11,13,18-20H2,1-4H3/b6-5-/t22-,25+,26-/m0/s1.
What are the key properties of (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran?
(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran has a molecular weight of 398.59 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran is sourced from PubChem (CID 11486359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).