(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione

C20H30O4 — CID 10830573

IUPAC(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione
SMILESC/C1=C/C=C(\C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)/C(CO)=C\CC1
InChIInChI=1S/C20H30O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h7-8,10,13,15,19,21,23H,5-6,9,11-12H2,1-4H3/b14-8-,16-7-,17-10+/t15-,19+/m1/s1
InChIKeyIVLQHBCLTSYTPN-KBHTVENUSA-N
MW334.46 g/mol
LogP3.14
Rot. Bonds2

About (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione

(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione (PubChem CID 10830573) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione.

Molecular Properties

Compound Name(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione
PubChem CID10830573
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione
SMILESC/C1=C/C=C(\C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)/C(CO)=C\CC1
InChIInChI=1S/C20H30O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h7-8,10,13,15,19,21,23H,5-6,9,11-12H2,1-4H3/b14-8-,16-7-,17-10+/t15-,19+/m1/s1
InChIKeyIVLQHBCLTSYTPN-KBHTVENUSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione with MolForge

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Related Compounds

Siphonaxanthin
CID 11204185
(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
CID 11230906
7,8-dihydroflabellatene A
CID 44584304
(4R,6S)-4,6-dihydroxy-4-[(Z)-2-oxoheptadec-10-enyl]cyclohex-2-en-1-one
CID 132487858
(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 5380124
6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one
CID 57402797
Cercosporene A
CID 90670419
Hygrophorone D
CID 11197678
(1S,2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
CID 21627523
12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
CID 54226139
12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-2,4-tetradecadienedioic acid
CID 10405119
7,8-dihydroflabellatene B
CID 11416874

Frequently Asked Questions

What is the IUPAC name of (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione?
The IUPAC name of (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione (CID 10830573) is (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione.
What is the SMILES notation for (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione?
The canonical SMILES for (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione is C/C1=C/C=C(\C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)/C(CO)=C\CC1.
What is the InChIKey of (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione?
The InChIKey is IVLQHBCLTSYTPN-KBHTVENUSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h7-8,10,13,15,19,21,23H,5-6,9,11-12H2,1-4H3/b14-8-,16-7-,17-10+/t15-,19+/m1/s1.
What are the key properties of (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione?
(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione has a molecular weight of 334.46 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione is sourced from PubChem (CID 10830573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).