(4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one

C27H42O3 — CID 11292910

IUPAC(4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one
SMILESCCC(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H]1CC=C[C@H](OC(C)C)O1)CC
InChIInChI=1S/C27H42O3/c1-8-24(16-17-25-14-11-15-27(30-25)29-20(3)4)19-22(6)13-10-12-21(5)18-23(7)26(28)9-2/h10-12,15-20,22-23,25,27H,8-9,13-14H2,1-7H3/b12-10+,17-16+,21-18+,24-19-/t22-,23-,25-,27-/m1/s1
InChIKeyQXEDRFCBAQTMOE-ZXQGFTJJSA-N
MW414.63 g/mol
LogP7.12
Rot. Bonds12

About (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one

(4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one (PubChem CID 11292910) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one.

Molecular Properties

Compound Name(4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one
PubChem CID11292910
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one
SMILESCCC(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H]1CC=C[C@H](OC(C)C)O1)CC
InChIInChI=1S/C27H42O3/c1-8-24(16-17-25-14-11-15-27(30-25)29-20(3)4)19-22(6)13-10-12-21(5)18-23(7)26(28)9-2/h10-12,15-20,22-23,25,27H,8-9,13-14H2,1-7H3/b12-10+,17-16+,21-18+,24-19-/t22-,23-,25-,27-/m1/s1
InChIKeyQXEDRFCBAQTMOE-ZXQGFTJJSA-N
XLogP7.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one?
The IUPAC name of (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one (CID 11292910) is (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one.
What is the SMILES notation for (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one?
The canonical SMILES for (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one is CCC(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H]1CC=C[C@H](OC(C)C)O1)CC.
What is the InChIKey of (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one?
The InChIKey is QXEDRFCBAQTMOE-ZXQGFTJJSA-N. The full InChI is InChI=1S/C27H42O3/c1-8-24(16-17-25-14-11-15-27(30-25)29-20(3)4)19-22(6)13-10-12-21(5)18-23(7)26(28)9-2/h10-12,15-20,22-23,25,27H,8-9,13-14H2,1-7H3/b12-10+,17-16+,21-18+,24-19-/t22-,23-,25-,27-/m1/s1.
What are the key properties of (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one?
(4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one has a molecular weight of 414.63 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]tetradeca-5,7,11,13-tetraen-3-one is sourced from PubChem (CID 11292910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).