[(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate

C18H32O5 — CID 24874526

IUPAC[(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate
SMILESC=CC[C@@H](O)CC(=O)O[C@@H](CCC)C[C@H](C[C@H](C)CC=O)OC
InChIInChI=1S/C18H32O5/c1-5-7-15(20)12-18(21)23-16(8-6-2)13-17(22-4)11-14(3)9-10-19/h5,10,14-17,20H,1,6-9,11-13H2,2-4H3/t14-,15-,16+,17+/m1/s1
InChIKeyFEWIDPQFBHCMFZ-NCOADZHNSA-N
MW328.45 g/mol
LogP3.05
Rot. Bonds14

About [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate

[(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate (PubChem CID 24874526) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate.

Molecular Properties

Compound Name[(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate
PubChem CID24874526
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name[(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate
SMILESC=CC[C@@H](O)CC(=O)O[C@@H](CCC)C[C@H](C[C@H](C)CC=O)OC
InChIInChI=1S/C18H32O5/c1-5-7-15(20)12-18(21)23-16(8-6-2)13-17(22-4)11-14(3)9-10-19/h5,10,14-17,20H,1,6-9,11-13H2,2-4H3/t14-,15-,16+,17+/m1/s1
InChIKeyFEWIDPQFBHCMFZ-NCOADZHNSA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate with MolForge

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Related Compounds

(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
CID 5282031
12-Ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 174243
11-Dehydro-13,14-dihydro-15-keto-thromboxane B2
CID 129010935
(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid
CID 124202359
Amphidinin B
CID 16084778
(5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 177668610
Acetylricinolsaurebutylester
CID 20831735
butyl (Z)-2-acetyl-12-hydroxyoctadec-9-enoate
CID 129628017
Ethyl acetyl ricinoleate
CID 129829575
7-[(1S,2S,6S)-6-(2,2-dimethylpropanoyloxymethyl)-2-methylcyclohex-3-en-1-yl]-3,5-dihydroxyheptanoic acid
CID 44365204
(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
CID 45480554
Methynolide, 10-deoxy-
CID 6441955

Frequently Asked Questions

What is the IUPAC name of [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate?
The IUPAC name of [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate (CID 24874526) is [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate.
What is the SMILES notation for [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate?
The canonical SMILES for [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate is C=CC[C@@H](O)CC(=O)O[C@@H](CCC)C[C@H](C[C@H](C)CC=O)OC.
What is the InChIKey of [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate?
The InChIKey is FEWIDPQFBHCMFZ-NCOADZHNSA-N. The full InChI is InChI=1S/C18H32O5/c1-5-7-15(20)12-18(21)23-16(8-6-2)13-17(22-4)11-14(3)9-10-19/h5,10,14-17,20H,1,6-9,11-13H2,2-4H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate?
[(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate has a molecular weight of 328.45 g/mol, XLogP of 3.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate is sourced from PubChem (CID 24874526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).