(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one

C28H36O6 — CID 16679812

IUPAC(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(C)C3=C(C[C@H]2O)[C@@H]2C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]2CC3)C1
InChIInChI=1S/C28H36O6/c1-13-10-20(33-25(32)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24-28(34-24)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-31H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24-,26+,27+,28-/m1/s1
InChIKeyZZCMFFGGLCGPHY-RODDKVAYSA-N
MW468.59 g/mol
LogP3.42
Rot. Bonds2

About (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one

(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one (PubChem CID 16679812) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one
PubChem CID16679812
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(C)C3=C(C[C@H]2O)[C@@H]2C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]2CC3)C1
InChIInChI=1S/C28H36O6/c1-13-10-20(33-25(32)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24-28(34-24)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-31H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24-,26+,27+,28-/m1/s1
InChIKeyZZCMFFGGLCGPHY-RODDKVAYSA-N
XLogP3.42
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one?
The IUPAC name of (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one (CID 16679812) is (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one is CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(C)C3=C(C[C@H]2O)[C@@H]2C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]2CC3)C1.
What is the InChIKey of (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one?
The InChIKey is ZZCMFFGGLCGPHY-RODDKVAYSA-N. The full InChI is InChI=1S/C28H36O6/c1-13-10-20(33-25(32)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24-28(34-24)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-31H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24-,26+,27+,28-/m1/s1.
What are the key properties of (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one?
(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one has a molecular weight of 468.59 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one is sourced from PubChem (CID 16679812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).