(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one

C17H22O2 — CID 12002656

IUPAC(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
SMILESC=CC[C@]1(C)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]31
InChIInChI=1S/C17H22O2/c1-4-6-15(2)13(18)5-7-17-9-11-8-12(14(15)17)19-16(11,3)10-17/h4-5,7,11-12,14H,1,6,8-10H2,2-3H3/t11-,12-,14-,15+,16-,17-/m0/s1
InChIKeyIHLGXMBZQMPYEC-OMDCEGJDSA-N
MW258.36 g/mol
LogP3.28
Rot. Bonds2

About (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one

(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one (PubChem CID 12002656) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one.

Molecular Properties

Compound Name(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
PubChem CID12002656
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
SMILESC=CC[C@]1(C)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]31
InChIInChI=1S/C17H22O2/c1-4-6-15(2)13(18)5-7-17-9-11-8-12(14(15)17)19-16(11,3)10-17/h4-5,7,11-12,14H,1,6,8-10H2,2-3H3/t11-,12-,14-,15+,16-,17-/m0/s1
InChIKeyIHLGXMBZQMPYEC-OMDCEGJDSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one?
The IUPAC name of (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one (CID 12002656) is (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one.
What is the SMILES notation for (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one?
The canonical SMILES for (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one is C=CC[C@]1(C)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]31.
What is the InChIKey of (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one?
The InChIKey is IHLGXMBZQMPYEC-OMDCEGJDSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-6-15(2)13(18)5-7-17-9-11-8-12(14(15)17)19-16(11,3)10-17/h4-5,7,11-12,14H,1,6,8-10H2,2-3H3/t11-,12-,14-,15+,16-,17-/m0/s1.
What are the key properties of (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one?
(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one has a molecular weight of 258.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one is sourced from PubChem (CID 12002656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).