(1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione

C16H14O5 — CID 10016827

IUPAC(1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione
SMILESC/C1=C\CC[C@]23O[C@H]2[C@@H](OC3=O)C2=C(C1)C(=O)C=CC2=O
InChIInChI=1S/C16H14O5/c1-8-3-2-6-16-14(21-16)13(20-15(16)19)12-9(7-8)10(17)4-5-11(12)18/h3-5,13-14H,2,6-7H2,1H3/b8-3+/t13-,14-,16-/m0/s1
InChIKeyYRXDNWATDIWPIX-BYJRLFCCSA-N
MW286.28 g/mol
LogP1.18
Rot. Bonds

About (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione

(1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione (PubChem CID 10016827) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione.

Molecular Properties

Compound Name(1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione
PubChem CID10016827
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione
SMILESC/C1=C\CC[C@]23O[C@H]2[C@@H](OC3=O)C2=C(C1)C(=O)C=CC2=O
InChIInChI=1S/C16H14O5/c1-8-3-2-6-16-14(21-16)13(20-15(16)19)12-9(7-8)10(17)4-5-11(12)18/h3-5,13-14H,2,6-7H2,1H3/b8-3+/t13-,14-,16-/m0/s1
InChIKeyYRXDNWATDIWPIX-BYJRLFCCSA-N
XLogP1.18
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione with MolForge

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Related Compounds

CID 44457227
CID 44457227
2-Propenoic acid, 2-methyl-, (1aR,5R,7S,10aS,10bR)-5-(acetyloxy)-8-((acetyloxy)methyl)-1a,2,3,4,5,6,7,9,10a,10b-decahydro-1a,5-dimethyl-4,9-dioxooxireno(9,10)cyclodeca(1,2-b)furan-7-yl ester
CID 442248
[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 21577297
[(1R,2S,4S,8R,10R)-8-acetyloxy-12-(acetyloxymethyl)-4-methyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
CID 44457203
4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
[(3aS,4R,6R,7S,10E,11aS)-7-methoxy-6,10-dimethyl-3-methylidene-2,5-dioxo-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 21577298
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 11326298
[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 13892730
[(3aS,4R,7S,10E,11aS)-7-methoxy-6,6,10-trimethyl-3-methylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 44409482
[(3S,3aR,4S,5E,11aS)-3,6,10-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 145955466
Ursiniolide A
CID 5281507
Glaucolide G
CID 6442917

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione?
The IUPAC name of (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione (CID 10016827) is (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione.
What is the SMILES notation for (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione?
The canonical SMILES for (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione is C/C1=C\CC[C@]23O[C@H]2[C@@H](OC3=O)C2=C(C1)C(=O)C=CC2=O.
What is the InChIKey of (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione?
The InChIKey is YRXDNWATDIWPIX-BYJRLFCCSA-N. The full InChI is InChI=1S/C16H14O5/c1-8-3-2-6-16-14(21-16)13(20-15(16)19)12-9(7-8)10(17)4-5-11(12)18/h3-5,13-14H,2,6-7H2,1H3/b8-3+/t13-,14-,16-/m0/s1.
What are the key properties of (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione?
(1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione has a molecular weight of 286.28 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione is sourced from PubChem (CID 10016827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).