(E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol

C40H70O9 — CID 160787935

IUPAC(E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol
SMILESC=CCC/C=C/[C@H](OC)[C@@H](OCOC)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)CC.C=CCC/C=C/[C@H](OC)[C@@H](OCOC)[C@H](C)[C@H]1O[C@@]1(C)/C=C/CO
InChIInChI=1S/C21H38O4.C19H32O5/c1-8-10-11-12-13-19(24-7)21(25-15-23-6)18(5)20(22)17(4)14-16(3)9-2;1-6-7-8-9-11-16(22-5)17(23-14-21-4)15(2)18-19(3,24-18)12-10-13-20/h8,12-14,16,18-22H,1,9-11,15H2,2-7H3;6,9-12,15-18,20H,1,7-8,13-14H2,2-5H3/b13-12+,17-14+;11-9+,12-10+/t16-,18-,19+,20+,21+;15-,16-,17-,18+,19-/m10/s1
InChIKeySBLMZOIJDCRZIC-PSGJCIOPSA-N
MW694.99 g/mol
LogP7.36
Rot. Bonds27

About (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol

(E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol (PubChem CID 160787935) has the molecular formula C40H70O9 and a molecular weight of 694.99 g/mol. Its IUPAC name is (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol.

Molecular Properties

Compound Name(E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol
PubChem CID160787935
Molecular FormulaC40H70O9
Molecular Weight694.99 g/mol
Exact Mass694.50
IUPAC Name(E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol
SMILESC=CCC/C=C/[C@H](OC)[C@@H](OCOC)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)CC.C=CCC/C=C/[C@H](OC)[C@@H](OCOC)[C@H](C)[C@H]1O[C@@]1(C)/C=C/CO
InChIInChI=1S/C21H38O4.C19H32O5/c1-8-10-11-12-13-19(24-7)21(25-15-23-6)18(5)20(22)17(4)14-16(3)9-2;1-6-7-8-9-11-16(22-5)17(23-14-21-4)15(2)18-19(3,24-18)12-10-13-20/h8,12-14,16,18-22H,1,9-11,15H2,2-7H3;6,9-12,15-18,20H,1,7-8,13-14H2,2-5H3/b13-12+,17-14+;11-9+,12-10+/t16-,18-,19+,20+,21+;15-,16-,17-,18+,19-/m10/s1
InChIKeySBLMZOIJDCRZIC-PSGJCIOPSA-N
XLogP7.36
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.99
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4E,6R,7S,8S,9S,10E)-1-dimethoxyphosphoryl-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxypentadeca-4,10,14-trien-2-one;2-(2,6-dioxopiperidin-4-yl)acetaldehyde;[(5S,6E,8R,9R,10S,11S,12E)-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxoheptadeca-6,12,16-trien-8-yl] prop-2-enoate;4-[(5S,6E,8R,9R,10S,11S,12E)-8-hydroxy-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxoheptadeca-6,12,16-trienyl]piperidine-2,6-dione;4-[(2E,5S,6E,8R,9S,10S,11S,12E)-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxo-8-triethylsilyloxyheptadeca-2,6,12,16-tetraenyl]piperidine-2,6-dione;(2S,3E,5R,6R,7S,8S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyltetradeca-3,9,13-triene-1,5-diol;(2S,3E,5R,6S,7S,8S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol;prop-2-enoyl chloride
CID 158902458
(4E,6R,7R,8E,10R)-7-(methoxymethoxy)-6,8,10-trimethyltrideca-4,8-dienal
CID 11150636
tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate
CID 11603723
(4R,5S)-4-(methoxymethoxy)-5-methylnon-1-en-3-ol
CID 135016264
(E,4S)-4-(methoxymethoxy)pent-2-en-1-ol
CID 11205834
7-methyldeca-1,5-diene
CID 123987303
(2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol
CID 71661809
9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide
CID 162842564
(2E,4S,5S,6E)-4-(methoxymethoxy)undeca-2,6-dien-5-ol
CID 134992697
[1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 3-hydroxy-2,4,6-trimethyloct-4-enoate
CID 75215338
(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
CID 90855884
(2E,6E,8R,9S,10S,11S,12E,14S)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid
CID 163004162

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol?
The IUPAC name of (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol (CID 160787935) is (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol.
What is the SMILES notation for (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol?
The canonical SMILES for (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol is C=CCC/C=C/[C@H](OC)[C@@H](OCOC)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)CC.C=CCC/C=C/[C@H](OC)[C@@H](OCOC)[C@H](C)[C@H]1O[C@@]1(C)/C=C/CO.
What is the InChIKey of (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol?
The InChIKey is SBLMZOIJDCRZIC-PSGJCIOPSA-N. The full InChI is InChI=1S/C21H38O4.C19H32O5/c1-8-10-11-12-13-19(24-7)21(25-15-23-6)18(5)20(22)17(4)14-16(3)9-2;1-6-7-8-9-11-16(22-5)17(23-14-21-4)15(2)18-19(3,24-18)12-10-13-20/h8,12-14,16,18-22H,1,9-11,15H2,2-7H3;6,9-12,15-18,20H,1,7-8,13-14H2,2-5H3/b13-12+,17-14+;11-9+,12-10+/t16-,18-,19+,20+,21+;15-,16-,17-,18+,19-/m10/s1.
What are the key properties of (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol?
(E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol has a molecular weight of 694.99 g/mol, XLogP of 7.36, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3R)-3-[(2S,3S,4S,5E)-4-methoxy-3-(methoxymethoxy)deca-5,9-dien-2-yl]-2-methyloxiran-2-yl]prop-2-en-1-ol;(3R,4E,6R,7R,8S,9S,10E)-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethylpentadeca-4,10,14-trien-6-ol is sourced from PubChem (CID 160787935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).