(2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol

C42H78O6 — CID 175991893

IUPAC(2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol
SMILESCCCCCCCC=COC[C@@H](O)[C@](O)(C=CCCCCCCC)[C@H](O)[C@](O)(C=CCCCCCCC)C(O)C=CCCCCCCC
InChIInChI=1S/C42H78O6/c1-5-9-13-17-21-25-29-33-38(43)41(46,34-30-26-22-18-14-10-6-2)40(45)42(47,35-31-27-23-19-15-11-7-3)39(44)37-48-36-32-28-24-20-16-12-8-4/h29-36,38-40,43-47H,5-28,37H2,1-4H3/t38?,39-,40-,41+,42-/m1/s1
InChIKeyCSHOXXPOFNLVSX-JRRYUONBSA-N
MW679.08 g/mol
LogP10.17
Rot. Bonds34

About (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol

(2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol (PubChem CID 175991893) has the molecular formula C42H78O6 and a molecular weight of 679.08 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol
PubChem CID175991893
Molecular FormulaC42H78O6
Molecular Weight679.08 g/mol
Exact Mass678.58
IUPAC Name(2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol
SMILESCCCCCCCC=COC[C@@H](O)[C@](O)(C=CCCCCCCC)[C@H](O)[C@](O)(C=CCCCCCCC)C(O)C=CCCCCCCC
InChIInChI=1S/C42H78O6/c1-5-9-13-17-21-25-29-33-38(43)41(46,34-30-26-22-18-14-10-6-2)40(45)42(47,35-31-27-23-19-15-11-7-3)39(44)37-48-36-32-28-24-20-16-12-8-4/h29-36,38-40,43-47H,5-28,37H2,1-4H3/t38?,39-,40-,41+,42-/m1/s1
InChIKeyCSHOXXPOFNLVSX-JRRYUONBSA-N
XLogP10.17
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.08
LogP ≤ 510.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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dodec-2-ene-1,1,1-triol
CID 139766576
1-ethoxyundec-1-ene
CID 71331710
1-ethoxytridec-1-ene
CID 173032013
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CID 166757092
(E)-1-prop-2-enoxyundec-1-ene
CID 71775346
1-prop-2-enoxydec-1-ene
CID 156690468
1,2-bis(hex-1-enoxy)oct-3-ene
CID 87649918
1-butoxyheptadec-1-ene
CID 173032025
undec-3-en-2-ol
CID 174515693
1-butoxynonadec-1-ene
CID 173032007

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol?
The IUPAC name of (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol (CID 175991893) is (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol?
The canonical SMILES for (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol is CCCCCCCC=COC[C@@H](O)[C@](O)(C=CCCCCCCC)[C@H](O)[C@](O)(C=CCCCCCCC)C(O)C=CCCCCCCC.
What is the InChIKey of (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol?
The InChIKey is CSHOXXPOFNLVSX-JRRYUONBSA-N. The full InChI is InChI=1S/C42H78O6/c1-5-9-13-17-21-25-29-33-38(43)41(46,34-30-26-22-18-14-10-6-2)40(45)42(47,35-31-27-23-19-15-11-7-3)39(44)37-48-36-32-28-24-20-16-12-8-4/h29-36,38-40,43-47H,5-28,37H2,1-4H3/t38?,39-,40-,41+,42-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol?
(2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol has a molecular weight of 679.08 g/mol, XLogP of 10.17, 34 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-non-1-enoxy-3,5-bis(non-1-enyl)pentadec-7-ene-2,3,4,5,6-pentol is sourced from PubChem (CID 175991893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).