(1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

C16H22O — CID 134874799

IUPAC(1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC/C=C\C[C@@H]1C(=O)[C@H]2[C@@H]([C@H]1C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H22O/c1-3-4-5-6-13-10(2)14-11-7-8-12(9-11)15(14)16(13)17/h4-5,7-8,10-15H,3,6,9H2,1-2H3/b5-4-/t10-,11-,12+,13-,14-,15+/m0/s1
InChIKeyINYDMGGZEXMEOM-BYVFCIGISA-N
MW230.35 g/mol
LogP3.62
Rot. Bonds3

About (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 134874799) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID134874799
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC/C=C\C[C@@H]1C(=O)[C@H]2[C@@H]([C@H]1C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H22O/c1-3-4-5-6-13-10(2)14-11-7-8-12(9-11)15(14)16(13)17/h4-5,7-8,10-15H,3,6,9H2,1-2H3/b5-4-/t10-,11-,12+,13-,14-,15+/m0/s1
InChIKeyINYDMGGZEXMEOM-BYVFCIGISA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 134874799) is (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is CC/C=C\C[C@@H]1C(=O)[C@H]2[C@@H]([C@H]1C)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is INYDMGGZEXMEOM-BYVFCIGISA-N. The full InChI is InChI=1S/C16H22O/c1-3-4-5-6-13-10(2)14-11-7-8-12(9-11)15(14)16(13)17/h4-5,7-8,10-15H,3,6,9H2,1-2H3/b5-4-/t10-,11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 230.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,6S,7R)-5-methyl-4-[(Z)-pent-2-enyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 134874799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).