[(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate

C25H40O4 — CID 163046586

IUPAC[(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
SMILESC=C(C)[C@H]1C/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)[C@H](C)[C@H](C)O)/C=C(\C)[C@@H](O)C1
InChIInChI=1S/C25H40O4/c1-16(2)22-12-11-17(3)9-8-10-18(4)13-23(14-19(5)24(27)15-22)29-25(28)20(6)21(7)26/h10-11,14,20-24,26-27H,1,8-9,12-13,15H2,2-7H3/b17-11+,18-10+,19-14+/t20-,21+,22+,23-,24+/m1/s1
InChIKeyYUMLJLDCYHFOIA-SJQVCANQSA-N
MW404.59 g/mol
LogP5.27
Rot. Bonds4

About [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate

[(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 163046586) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
PubChem CID163046586
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
SMILESC=C(C)[C@H]1C/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)[C@H](C)[C@H](C)O)/C=C(\C)[C@@H](O)C1
InChIInChI=1S/C25H40O4/c1-16(2)22-12-11-17(3)9-8-10-18(4)13-23(14-19(5)24(27)15-22)29-25(28)20(6)21(7)26/h10-11,14,20-24,26-27H,1,8-9,12-13,15H2,2-7H3/b17-11+,18-10+,19-14+/t20-,21+,22+,23-,24+/m1/s1
InChIKeyYUMLJLDCYHFOIA-SJQVCANQSA-N
XLogP5.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate with MolForge

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Related Compounds

11-Dehydro-txb2
CID 5280891
Biselyngbyolide B
CID 76900277
11-Dehydrothromboxane
CID 53477781
(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one
CID 155535066
[(1E,3S,4R,7E,10E,12R)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 44481241
[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
CID 15674659
[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
CID 16681370
[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
CID 16681371
11-dehydro-thromboxane B2(1-)
CID 25886395
[(1E,3S,4R,7E,10Z,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 46882736
Strasseriolide B
CID 156582944
Cubensic acid
CID 11606134

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
The IUPAC name of [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate (CID 163046586) is [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate is C=C(C)[C@H]1C/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)[C@H](C)[C@H](C)O)/C=C(\C)[C@@H](O)C1.
What is the InChIKey of [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
The InChIKey is YUMLJLDCYHFOIA-SJQVCANQSA-N. The full InChI is InChI=1S/C25H40O4/c1-16(2)22-12-11-17(3)9-8-10-18(4)13-23(14-19(5)24(27)15-22)29-25(28)20(6)21(7)26/h10-11,14,20-24,26-27H,1,8-9,12-13,15H2,2-7H3/b17-11+,18-10+,19-14+/t20-,21+,22+,23-,24+/m1/s1.
What are the key properties of [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
[(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate has a molecular weight of 404.59 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 163046586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).