(10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one

C19H32O3S — CID 87141550

IUPAC(10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one
SMILESC=CCCCCC(=O)CC/C(C)=C\[C@@H](C)[C@H](OS)C(C=C)OC
InChIInChI=1S/C19H32O3S/c1-6-8-9-10-11-17(20)13-12-15(3)14-16(4)19(22-23)18(7-2)21-5/h6-7,14,16,18-19,23H,1-2,8-13H2,3-5H3/b15-14-/t16-,18?,19+/m1/s1
InChIKeyHRUIBLLOOSIPEB-VVSBTYIASA-N
MW340.53 g/mol
LogP5.10
Rot. Bonds14

About (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one

(10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one (PubChem CID 87141550) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one.

Molecular Properties

Compound Name(10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one
PubChem CID87141550
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name(10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one
SMILESC=CCCCCC(=O)CC/C(C)=C\[C@@H](C)[C@H](OS)C(C=C)OC
InChIInChI=1S/C19H32O3S/c1-6-8-9-10-11-17(20)13-12-15(3)14-16(4)19(22-23)18(7-2)21-5/h6-7,14,16,18-19,23H,1-2,8-13H2,3-5H3/b15-14-/t16-,18?,19+/m1/s1
InChIKeyHRUIBLLOOSIPEB-VVSBTYIASA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one 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
[(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate
CID 89382936
(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
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
[(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
tricosa-1,22-dien-12-one
CID 86210796
pentadec-14-en-7-one
CID 11528685
tricos-1-en-11-one
CID 146680996
pentacos-1-en-11-one
CID 21420755
hexadec-15-en-5-one
CID 91482743
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

Frequently Asked Questions

What is the IUPAC name of (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one?
The IUPAC name of (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one (CID 87141550) is (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one.
What is the SMILES notation for (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one?
The canonical SMILES for (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one is C=CCCCCC(=O)CC/C(C)=C\[C@@H](C)[C@H](OS)C(C=C)OC.
What is the InChIKey of (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one?
The InChIKey is HRUIBLLOOSIPEB-VVSBTYIASA-N. The full InChI is InChI=1S/C19H32O3S/c1-6-8-9-10-11-17(20)13-12-15(3)14-16(4)19(22-23)18(7-2)21-5/h6-7,14,16,18-19,23H,1-2,8-13H2,3-5H3/b15-14-/t16-,18?,19+/m1/s1.
What are the key properties of (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one?
(10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one has a molecular weight of 340.53 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one is sourced from PubChem (CID 87141550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).