(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one

C28H36O5 — CID 15341415

IUPAC(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3CC=CC(=O)[C@@]32C)C1
InChIInChI=1S/C28H36O5/c1-16-14-23(32-24(31)18(16)15-29)27(4)21-11-13-28(33-27)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5,7-8,19-21,23,29H,6,9-15H2,1-4H3/t19-,20+,21+,23+,25+,26-,27-,28+/m0/s1
InChIKeyGRTVEVYXXCYKNH-LHDXNQTOSA-N
MW452.59 g/mol
LogP4.45
Rot. Bonds2

About (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one

(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one (PubChem CID 15341415) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one.

Molecular Properties

Compound Name(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
PubChem CID15341415
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3CC=CC(=O)[C@@]32C)C1
InChIInChI=1S/C28H36O5/c1-16-14-23(32-24(31)18(16)15-29)27(4)21-11-13-28(33-27)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5,7-8,19-21,23,29H,6,9-15H2,1-4H3/t19-,20+,21+,23+,25+,26-,27-,28+/m0/s1
InChIKeyGRTVEVYXXCYKNH-LHDXNQTOSA-N
XLogP4.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one?
The IUPAC name of (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one (CID 15341415) is (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one.
What is the SMILES notation for (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one?
The canonical SMILES for (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one is CC1=C(CO)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3CC=CC(=O)[C@@]32C)C1.
What is the InChIKey of (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one?
The InChIKey is GRTVEVYXXCYKNH-LHDXNQTOSA-N. The full InChI is InChI=1S/C28H36O5/c1-16-14-23(32-24(31)18(16)15-29)27(4)21-11-13-28(33-27)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5,7-8,19-21,23,29H,6,9-15H2,1-4H3/t19-,20+,21+,23+,25+,26-,27-,28+/m0/s1.
What are the key properties of (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one?
(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one has a molecular weight of 452.59 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one is sourced from PubChem (CID 15341415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).