(1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione

C28H40O3 — CID 100936600

IUPAC(1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)31-25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,27+,28+/m0/s1
InChIKeyZBDCBYOOVMXUHB-IXWATKSXSA-N
MW424.63 g/mol
LogP6.65
Rot. Bonds4

About (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione

(1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione (PubChem CID 100936600) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione.

Molecular Properties

Compound Name(1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione
PubChem CID100936600
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name(1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)31-25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,27+,28+/m0/s1
InChIKeyZBDCBYOOVMXUHB-IXWATKSXSA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione?
The IUPAC name of (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione (CID 100936600) is (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione.
What is the SMILES notation for (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione?
The canonical SMILES for (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione?
The InChIKey is ZBDCBYOOVMXUHB-IXWATKSXSA-N. The full InChI is InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)31-25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,27+,28+/m0/s1.
What are the key properties of (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione?
(1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione has a molecular weight of 424.63 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione is sourced from PubChem (CID 100936600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).