(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione

C15H16O7 — CID 162868425

IUPAC(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione
SMILESCC1=C2[C@H]3OC(=O)[C@]4(CC[C@@H]5O[C@@]5(C)C[C@@]2(O)OC1=O)O[C@H]34
InChIInChI=1S/C15H16O7/c1-6-8-9-10-14(21-10,12(17)19-9)4-3-7-13(2,20-7)5-15(8,18)22-11(6)16/h7,9-10,18H,3-5H2,1-2H3/t7-,9+,10+,13-,14+,15+/m0/s1
InChIKeySZRZCMLKHDXJRR-QSADMQIMSA-N
MW308.29 g/mol
LogP-0.05
Rot. Bonds

About (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione

(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione (PubChem CID 162868425) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione.

Molecular Properties

Compound Name(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione
PubChem CID162868425
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione
SMILESCC1=C2[C@H]3OC(=O)[C@]4(CC[C@@H]5O[C@@]5(C)C[C@@]2(O)OC1=O)O[C@H]34
InChIInChI=1S/C15H16O7/c1-6-8-9-10-14(21-10,12(17)19-9)4-3-7-13(2,20-7)5-15(8,18)22-11(6)16/h7,9-10,18H,3-5H2,1-2H3/t7-,9+,10+,13-,14+,15+/m0/s1
InChIKeySZRZCMLKHDXJRR-QSADMQIMSA-N
XLogP-0.05
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione with MolForge

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Related Compounds

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(4R,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102597496
(1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 162888411
(1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one
CID 10618909
[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate
CID 154732101
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
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CID 162925443
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CID 102521129
11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione?
The IUPAC name of (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione (CID 162868425) is (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione.
What is the SMILES notation for (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione?
The canonical SMILES for (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione is CC1=C2[C@H]3OC(=O)[C@]4(CC[C@@H]5O[C@@]5(C)C[C@@]2(O)OC1=O)O[C@H]34.
What is the InChIKey of (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione?
The InChIKey is SZRZCMLKHDXJRR-QSADMQIMSA-N. The full InChI is InChI=1S/C15H16O7/c1-6-8-9-10-14(21-10,12(17)19-9)4-3-7-13(2,20-7)5-15(8,18)22-11(6)16/h7,9-10,18H,3-5H2,1-2H3/t7-,9+,10+,13-,14+,15+/m0/s1.
What are the key properties of (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione?
(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione has a molecular weight of 308.29 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione is sourced from PubChem (CID 162868425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).