(2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one

C28H42O6 — CID 127051028

IUPAC(2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one
SMILESCOc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCC[C@@]1(C)O[C@H](C(C)(C)O)C[C@H]1O
InChIInChI=1S/C28H42O6/c1-18(9-8-12-28(6)24(31)17-25(34-28)27(4,5)32)13-22(29)14-19(2)10-11-21-16-23(30)15-20(3)26(21)33-7/h10,13,15-16,24-25,30-32H,8-9,11-12,14,17H2,1-7H3/b18-13-,19-10+/t24-,25+,28-/m1/s1
InChIKeyOXDWPYUQXXIRBJ-UAYNPCLSSA-N
MW474.64 g/mol
LogP4.95
Rot. Bonds11

About (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one

(2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one (PubChem CID 127051028) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one.

Molecular Properties

Compound Name(2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one
PubChem CID127051028
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one
SMILESCOc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCC[C@@]1(C)O[C@H](C(C)(C)O)C[C@H]1O
InChIInChI=1S/C28H42O6/c1-18(9-8-12-28(6)24(31)17-25(34-28)27(4,5)32)13-22(29)14-19(2)10-11-21-16-23(30)15-20(3)26(21)33-7/h10,13,15-16,24-25,30-32H,8-9,11-12,14,17H2,1-7H3/b18-13-,19-10+/t24-,25+,28-/m1/s1
InChIKeyOXDWPYUQXXIRBJ-UAYNPCLSSA-N
XLogP4.95
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one?
The IUPAC name of (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one (CID 127051028) is (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one.
What is the SMILES notation for (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one?
The canonical SMILES for (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one is COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCC[C@@]1(C)O[C@H](C(C)(C)O)C[C@H]1O.
What is the InChIKey of (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one?
The InChIKey is OXDWPYUQXXIRBJ-UAYNPCLSSA-N. The full InChI is InChI=1S/C28H42O6/c1-18(9-8-12-28(6)24(31)17-25(34-28)27(4,5)32)13-22(29)14-19(2)10-11-21-16-23(30)15-20(3)26(21)33-7/h10,13,15-16,24-25,30-32H,8-9,11-12,14,17H2,1-7H3/b18-13-,19-10+/t24-,25+,28-/m1/s1.
What are the key properties of (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one?
(2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one has a molecular weight of 474.64 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one is sourced from PubChem (CID 127051028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).