(10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione

C16H14O4 — CID 54611664

IUPAC(10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione
SMILESCC1=C2C(=O)c3ccccc3C(=O)[C@H]2[C@H]2CCO[C@H]2O1
InChIInChI=1S/C16H14O4/c1-8-12-13(11-6-7-19-16(11)20-8)15(18)10-5-3-2-4-9(10)14(12)17/h2-5,11,13,16H,6-7H2,1H3/t11-,13+,16+/m1/s1
InChIKeyGNAKOCUQEFTIJE-FFSVYQOJSA-N
MW270.28 g/mol
LogP2.35
Rot. Bonds

About (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione

(10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione (PubChem CID 54611664) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione.

Molecular Properties

Compound Name(10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione
PubChem CID54611664
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione
SMILESCC1=C2C(=O)c3ccccc3C(=O)[C@H]2[C@H]2CCO[C@H]2O1
InChIInChI=1S/C16H14O4/c1-8-12-13(11-6-7-19-16(11)20-8)15(18)10-5-3-2-4-9(10)14(12)17/h2-5,11,13,16H,6-7H2,1H3/t11-,13+,16+/m1/s1
InChIKeyGNAKOCUQEFTIJE-FFSVYQOJSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione?
The IUPAC name of (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione (CID 54611664) is (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione.
What is the SMILES notation for (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione?
The canonical SMILES for (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione is CC1=C2C(=O)c3ccccc3C(=O)[C@H]2[C@H]2CCO[C@H]2O1.
What is the InChIKey of (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione?
The InChIKey is GNAKOCUQEFTIJE-FFSVYQOJSA-N. The full InChI is InChI=1S/C16H14O4/c1-8-12-13(11-6-7-19-16(11)20-8)15(18)10-5-3-2-4-9(10)14(12)17/h2-5,11,13,16H,6-7H2,1H3/t11-,13+,16+/m1/s1.
What are the key properties of (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione?
(10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione has a molecular weight of 270.28 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15S)-17-methyl-14,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7-tetraene-2,9-dione is sourced from PubChem (CID 54611664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).