[(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate

C18H30O4S — CID 89382936

IUPAC[(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate
SMILESC=CCCCCC(=O)OC/C(C)=C\[C@@H](C)[C@H](OS)[C@H](C=C)OC
InChIInChI=1S/C18H30O4S/c1-6-8-9-10-11-17(19)21-13-14(3)12-15(4)18(22-23)16(7-2)20-5/h6-7,12,15-16,18,23H,1-2,8-11,13H2,3-5H3/b14-12-/t15-,16+,18+/m1/s1
InChIKeyHKBZSNDEXLSSGQ-RPSXDALUSA-N
MW342.50 g/mol
LogP4.29
Rot. Bonds13

About [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate

[(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate (PubChem CID 89382936) has the molecular formula C18H30O4S and a molecular weight of 342.50 g/mol. Its IUPAC name is [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate.

Molecular Properties

Compound Name[(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate
PubChem CID89382936
Molecular FormulaC18H30O4S
Molecular Weight342.50 g/mol
Exact Mass342.19
IUPAC Name[(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate
SMILESC=CCCCCC(=O)OC/C(C)=C\[C@@H](C)[C@H](OS)[C@H](C=C)OC
InChIInChI=1S/C18H30O4S/c1-6-8-9-10-11-17(19)21-13-14(3)12-15(4)18(22-23)16(7-2)20-5/h6-7,12,15-16,18,23H,1-2,8-11,13H2,3-5H3/b14-12-/t15-,16+,18+/m1/s1
InChIKeyHKBZSNDEXLSSGQ-RPSXDALUSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

(10Z,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one
CID 88947585
(10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one
CID 87141550
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
(10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one
CID 88545393
N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
CID 101333763
[(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 90871463
tert-butyl-[(3S,4S,5R,6Z)-8-(2,2-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-yl]oxy-dimethylsilane
CID 89395602
ethyl hept-6-enoate
CID 560341
azane;2-methoxyethyl undec-10-enoate
CID 174560084
but-3-en-2-yl undec-10-enoate
CID 141164752
sulfanyl undec-10-enoate
CID 87067735
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043

Frequently Asked Questions

What is the IUPAC name of [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate?
The IUPAC name of [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate (CID 89382936) is [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate.
What is the SMILES notation for [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate?
The canonical SMILES for [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate is C=CCCCCC(=O)OC/C(C)=C\[C@@H](C)[C@H](OS)[C@H](C=C)OC.
What is the InChIKey of [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate?
The InChIKey is HKBZSNDEXLSSGQ-RPSXDALUSA-N. The full InChI is InChI=1S/C18H30O4S/c1-6-8-9-10-11-17(19)21-13-14(3)12-15(4)18(22-23)16(7-2)20-5/h6-7,12,15-16,18,23H,1-2,8-11,13H2,3-5H3/b14-12-/t15-,16+,18+/m1/s1.
What are the key properties of [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate?
[(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate has a molecular weight of 342.50 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate is sourced from PubChem (CID 89382936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).