(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid

C21H34O6 — CID 15038538

IUPAC(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid
SMILESCC[C@@H](O)[C@@H](C)/C=C/C=C/C(=O)[C@H](C)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C21H34O6/c1-6-17(22)13(2)9-7-8-10-18(23)14(3)11-15(4)21(27)16(5)19(24)12-20(25)26/h7-10,13-17,19,22,24H,6,11-12H2,1-5H3,(H,25,26)/b9-7+,10-8+/t13-,14+,15-,16-,17+,19-/m0/s1
InChIKeyGGFTVZWFTCNLDF-JGDUSUBTSA-N
MW382.50 g/mol
LogP2.78
Rot. Bonds13

About (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid

(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid (PubChem CID 15038538) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid.

Molecular Properties

Compound Name(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid
PubChem CID15038538
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid
SMILESCC[C@@H](O)[C@@H](C)/C=C/C=C/C(=O)[C@H](C)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C21H34O6/c1-6-17(22)13(2)9-7-8-10-18(23)14(3)11-15(4)21(27)16(5)19(24)12-20(25)26/h7-10,13-17,19,22,24H,6,11-12H2,1-5H3,(H,25,26)/b9-7+,10-8+/t13-,14+,15-,16-,17+,19-/m0/s1
InChIKeyGGFTVZWFTCNLDF-JGDUSUBTSA-N
XLogP2.78
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Narbonolide
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(3R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 13891293
(E,3R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 44298531
3-Hydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-butyryloxy)-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-5-oxo-heptanoic acid
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(+)-efomycine M
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CID 156582943
(4R,5S,6S,7S,9R,11E,13E,15S,16S)-7,16-diethyl-4,6-dihydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 5282038
(3Z,5S,6S,7S,9R,11Z,13Z,15R,16R)-16-ethyl-6-hydroxy-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid?
The IUPAC name of (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid (CID 15038538) is (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid.
What is the SMILES notation for (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid?
The canonical SMILES for (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid is CC[C@@H](O)[C@@H](C)/C=C/C=C/C(=O)[C@H](C)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid?
The InChIKey is GGFTVZWFTCNLDF-JGDUSUBTSA-N. The full InChI is InChI=1S/C21H34O6/c1-6-17(22)13(2)9-7-8-10-18(23)14(3)11-15(4)21(27)16(5)19(24)12-20(25)26/h7-10,13-17,19,22,24H,6,11-12H2,1-5H3,(H,25,26)/b9-7+,10-8+/t13-,14+,15-,16-,17+,19-/m0/s1.
What are the key properties of (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid?
(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid has a molecular weight of 382.50 g/mol, XLogP of 2.78, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid is sourced from PubChem (CID 15038538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).