(1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione

C28H40O3 — CID 139590474

IUPAC(1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@H]3C(=O)C2=CC(=O)CC[C@@]21C
InChIInChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)20-9-10-22-26(20,5)14-12-23-27(6)13-11-19(29)15-21(27)24(30)25-28(22,23)31-25/h7-8,15-18,20,22-23,25H,9-14H2,1-6H3/b8-7+/t17-,18+,20+,22+,23+,25-,26+,27-,28+/m0/s1
InChIKeyAPUOKZOJSMYJCH-RKVYFYKZSA-N
MW424.63 g/mol
LogP5.93
Rot. Bonds4

About (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione

(1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione (PubChem CID 139590474) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione.

Molecular Properties

Compound Name(1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione
PubChem CID139590474
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name(1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@H]3C(=O)C2=CC(=O)CC[C@@]21C
InChIInChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)20-9-10-22-26(20,5)14-12-23-27(6)13-11-19(29)15-21(27)24(30)25-28(22,23)31-25/h7-8,15-18,20,22-23,25H,9-14H2,1-6H3/b8-7+/t17-,18+,20+,22+,23+,25-,26+,27-,28+/m0/s1
InChIKeyAPUOKZOJSMYJCH-RKVYFYKZSA-N
XLogP5.93
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione?
The IUPAC name of (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione (CID 139590474) is (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione.
What is the SMILES notation for (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione?
The canonical SMILES for (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@H]3C(=O)C2=CC(=O)CC[C@@]21C.
What is the InChIKey of (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione?
The InChIKey is APUOKZOJSMYJCH-RKVYFYKZSA-N. The full InChI is InChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)20-9-10-22-26(20,5)14-12-23-27(6)13-11-19(29)15-21(27)24(30)25-28(22,23)31-25/h7-8,15-18,20,22-23,25H,9-14H2,1-6H3/b8-7+/t17-,18+,20+,22+,23+,25-,26+,27-,28+/m0/s1.
What are the key properties of (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione?
(1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione has a molecular weight of 424.63 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione is sourced from PubChem (CID 139590474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).