(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate

C31H42O8 — CID 102132913

IUPAC(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate
SMILESC=C1COC2(O)C1CC1(C)C(C)(O)CC(OC(C)=O)C(OC(=O)/C=C/C=C/C=C/C(C)=C/C(C)CC)C13OC23
InChIInChI=1S/C31H42O8/c1-8-19(2)15-20(3)13-11-9-10-12-14-25(33)38-26-24(37-22(5)32)17-29(7,34)28(6)16-23-21(4)18-36-31(23,35)27-30(26,28)39-27/h9-15,19,23-24,26-27,34-35H,4,8,16-18H2,1-3,5-7H3/b10-9+,13-11+,14-12+,20-15+
InChIKeyKKQLODFZPXUVGM-AYYMWXKBSA-N
MW542.67 g/mol
LogP4.08
Rot. Bonds8

About (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate

(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate (PubChem CID 102132913) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate
PubChem CID102132913
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Name(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate
SMILESC=C1COC2(O)C1CC1(C)C(C)(O)CC(OC(C)=O)C(OC(=O)/C=C/C=C/C=C/C(C)=C/C(C)CC)C13OC23
InChIInChI=1S/C31H42O8/c1-8-19(2)15-20(3)13-11-9-10-12-14-25(33)38-26-24(37-22(5)32)17-29(7,34)28(6)16-23-21(4)18-36-31(23,35)27-30(26,28)39-27/h9-15,19,23-24,26-27,34-35H,4,8,16-18H2,1-3,5-7H3/b10-9+,13-11+,14-12+,20-15+
InChIKeyKKQLODFZPXUVGM-AYYMWXKBSA-N
XLogP4.08
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate 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

[(7R,8R,8aR)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 10385992
[(7S,8S,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 163034316
[(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 163034320
(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid
CID 72707212
(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 177433531
(3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate
CID 72730086
(2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid
CID 139588866
[(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 170989736
(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid
CID 163025220
ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 102028538
(6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one
CID 146682946
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410

Frequently Asked Questions

What is the IUPAC name of (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate?
The IUPAC name of (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate (CID 102132913) is (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate.
What is the SMILES notation for (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate?
The canonical SMILES for (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate is C=C1COC2(O)C1CC1(C)C(C)(O)CC(OC(C)=O)C(OC(=O)/C=C/C=C/C=C/C(C)=C/C(C)CC)C13OC23.
What is the InChIKey of (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate?
The InChIKey is KKQLODFZPXUVGM-AYYMWXKBSA-N. The full InChI is InChI=1S/C31H42O8/c1-8-19(2)15-20(3)13-11-9-10-12-14-25(33)38-26-24(37-22(5)32)17-29(7,34)28(6)16-23-21(4)18-36-31(23,35)27-30(26,28)39-27/h9-15,19,23-24,26-27,34-35H,4,8,16-18H2,1-3,5-7H3/b10-9+,13-11+,14-12+,20-15+.
What are the key properties of (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate?
(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate has a molecular weight of 542.67 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 102132913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).