(1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one

C15H18O — CID 101345009

IUPAC(1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC[C@@H]1/C(=C/C2CC2)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H18O/c1-8-12(6-9-2-3-9)15(16)14-11-5-4-10(7-11)13(8)14/h4-6,8-11,13-14H,2-3,7H2,1H3/b12-6-/t8-,10-,11+,13-,14+/m1/s1
InChIKeyQRXJFYICTVNZJJ-NKGVGKNVSA-N
MW214.31 g/mol
LogP2.98
Rot. Bonds1

About (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 101345009) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID101345009
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC[C@@H]1/C(=C/C2CC2)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H18O/c1-8-12(6-9-2-3-9)15(16)14-11-5-4-10(7-11)13(8)14/h4-6,8-11,13-14H,2-3,7H2,1H3/b12-6-/t8-,10-,11+,13-,14+/m1/s1
InChIKeyQRXJFYICTVNZJJ-NKGVGKNVSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4Z,5S,6S,7R)-5-methyl-4-(2-methylpropylidene)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101253837
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1R,5R,7S)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 130891457
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 13090019
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
CID 15922304
hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadeca-6,13-diene
CID 100957910
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 101345009) is (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is C[C@@H]1/C(=C/C2CC2)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is QRXJFYICTVNZJJ-NKGVGKNVSA-N. The full InChI is InChI=1S/C15H18O/c1-8-12(6-9-2-3-9)15(16)14-11-5-4-10(7-11)13(8)14/h4-6,8-11,13-14H,2-3,7H2,1H3/b12-6-/t8-,10-,11+,13-,14+/m1/s1.
What are the key properties of (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 214.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4Z,5S,6S,7S)-4-(cyclopropylmethylidene)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 101345009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).