(1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one

C20H30O2 — CID 139585342

IUPAC(1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@]4(C)CCC[C@]32OC4=O)C1
InChIInChI=1S/C20H30O2/c1-5-17(2)11-12-19(4)14(13-17)7-8-15-18(3)9-6-10-20(15,19)22-16(18)21/h5,14-15H,1,6-13H2,2-4H3/t14-,15+,17-,18+,19-,20-/m0/s1
InChIKeyCTCROMXVKZUKQD-BVTPCJTOSA-N
MW302.46 g/mol
LogP4.88
Rot. Bonds1

About (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one

(1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one (PubChem CID 139585342) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one.

Molecular Properties

Compound Name(1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
PubChem CID139585342
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@]4(C)CCC[C@]32OC4=O)C1
InChIInChI=1S/C20H30O2/c1-5-17(2)11-12-19(4)14(13-17)7-8-15-18(3)9-6-10-20(15,19)22-16(18)21/h5,14-15H,1,6-13H2,2-4H3/t14-,15+,17-,18+,19-,20-/m0/s1
InChIKeyCTCROMXVKZUKQD-BVTPCJTOSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
The IUPAC name of (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one (CID 139585342) is (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one.
What is the SMILES notation for (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
The canonical SMILES for (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one is C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@]4(C)CCC[C@]32OC4=O)C1.
What is the InChIKey of (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
The InChIKey is CTCROMXVKZUKQD-BVTPCJTOSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-17(2)11-12-19(4)14(13-17)7-8-15-18(3)9-6-10-20(15,19)22-16(18)21/h5,14-15H,1,6-13H2,2-4H3/t14-,15+,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
(1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one has a molecular weight of 302.46 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,10R,11R)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one is sourced from PubChem (CID 139585342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).