(1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione

C17H16O5 — CID 134977618

IUPAC(1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione
SMILESC/C1=C/CC[C@]23O[C@@H]2C[C@@H](OC3=O)C2=C(C1)C(=O)C=CC2=O
InChIInChI=1S/C17H16O5/c1-9-3-2-6-17-14(22-17)8-13(21-16(17)20)15-10(7-9)11(18)4-5-12(15)19/h3-5,13-14H,2,6-8H2,1H3/b9-3-/t13-,14-,17+/m1/s1
InChIKeyKPWQTFVOOABBBY-QITMFYESSA-N
MW300.31 g/mol
LogP1.57
Rot. Bonds

About (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione

(1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione (PubChem CID 134977618) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione.

Molecular Properties

Compound Name(1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione
PubChem CID134977618
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione
SMILESC/C1=C/CC[C@]23O[C@@H]2C[C@@H](OC3=O)C2=C(C1)C(=O)C=CC2=O
InChIInChI=1S/C17H16O5/c1-9-3-2-6-17-14(22-17)8-13(21-16(17)20)15-10(7-9)11(18)4-5-12(15)19/h3-5,13-14H,2,6-8H2,1H3/b9-3-/t13-,14-,17+/m1/s1
InChIKeyKPWQTFVOOABBBY-QITMFYESSA-N
XLogP1.57
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.57
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'}

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Related Compounds

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CID 16099477
methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-methoxy-4-oxopentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetate
CID 145967206
(3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione
CID 22833162
[(1E,3Z)-4-acetyloxy-3-[(1R,4S,6R)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
CID 162886348
[(1E,3Z)-4-acetyloxy-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
CID 162886349
[(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate
CID 163083822
(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
(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione
CID 11381150
(1R,4Z,13R,14R)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione
CID 134844920
[(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate
CID 163194105
[(1E,3Z)-4-acetyloxy-3-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
CID 23426370
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptane-2-carboxylate
CID 118888785

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione?
The IUPAC name of (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione (CID 134977618) is (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione.
What is the SMILES notation for (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione?
The canonical SMILES for (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione is C/C1=C/CC[C@]23O[C@@H]2C[C@@H](OC3=O)C2=C(C1)C(=O)C=CC2=O.
What is the InChIKey of (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione?
The InChIKey is KPWQTFVOOABBBY-QITMFYESSA-N. The full InChI is InChI=1S/C17H16O5/c1-9-3-2-6-17-14(22-17)8-13(21-16(17)20)15-10(7-9)11(18)4-5-12(15)19/h3-5,13-14H,2,6-8H2,1H3/b9-3-/t13-,14-,17+/m1/s1.
What are the key properties of (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione?
(1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione has a molecular weight of 300.31 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione is sourced from PubChem (CID 134977618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).