decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate

C27H40O7 — CID 25259398

IUPACdecyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1CC(OC(C)=O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C27H40O7/c1-3-4-5-6-7-8-9-10-17-31-25(30)19-23-18-24(32-21(2)28)20-27(33-23)16-15-26(34-27)13-11-22(29)12-14-26/h11-14,23-24H,3-10,15-20H2,1-2H3/t23?,24?,27-/m0/s1
InChIKeyPUGVOUXZHQZBJL-CXTIUDGFSA-N
MW476.61 g/mol
LogP5.11
Rot. Bonds12

About decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate

decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (PubChem CID 25259398) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
PubChem CID25259398
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Namedecyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1CC(OC(C)=O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C27H40O7/c1-3-4-5-6-7-8-9-10-17-31-25(30)19-23-18-24(32-21(2)28)20-27(33-23)16-15-26(34-27)13-11-22(29)12-14-26/h11-14,23-24H,3-10,15-20H2,1-2H3/t23?,24?,27-/m0/s1
InChIKeyPUGVOUXZHQZBJL-CXTIUDGFSA-N
XLogP5.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 44587279
[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
CID 25034405
(2R,4R,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 44613556
2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 74333690
(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 102164640
(2R,6S)-2-hydroxy-4-(2-oxopropyl)-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 135009262
(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
CID 166440454
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
tridecyl adamantane-1-carboxylate
CID 585445
[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate
CID 101041814
dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate
CID 98529221
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703

Frequently Asked Questions

What is the IUPAC name of decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The IUPAC name of decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (CID 25259398) is decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.
What is the SMILES notation for decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The canonical SMILES for decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is CCCCCCCCCCOC(=O)CC1CC(OC(C)=O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The InChIKey is PUGVOUXZHQZBJL-CXTIUDGFSA-N. The full InChI is InChI=1S/C27H40O7/c1-3-4-5-6-7-8-9-10-17-31-25(30)19-23-18-24(32-21(2)28)20-27(33-23)16-15-26(34-27)13-11-22(29)12-14-26/h11-14,23-24H,3-10,15-20H2,1-2H3/t23?,24?,27-/m0/s1.
What are the key properties of decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate has a molecular weight of 476.61 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is sourced from PubChem (CID 25259398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).