(1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one

C15H22O2 — CID 44567105

IUPAC(1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one
SMILESCC(C)[C@H]1C(=O)C[C@@]2(C)[C@@H]3C(CO)=CC[C@H]2[C@H]13
InChIInChI=1S/C15H22O2/c1-8(2)12-11(17)6-15(3)10-5-4-9(7-16)14(15)13(10)12/h4,8,10,12-14,16H,5-7H2,1-3H3/t10-,12-,13+,14+,15+/m0/s1
InChIKeyHMEPWRJNLAEXQI-VNUKXSOBSA-N
MW234.34 g/mol
LogP2.42
Rot. Bonds2

About (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one

(1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one (PubChem CID 44567105) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one
PubChem CID44567105
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one
SMILESCC(C)[C@H]1C(=O)C[C@@]2(C)[C@@H]3C(CO)=CC[C@H]2[C@H]13
InChIInChI=1S/C15H22O2/c1-8(2)12-11(17)6-15(3)10-5-4-9(7-16)14(15)13(10)12/h4,8,10,12-14,16H,5-7H2,1-3H3/t10-,12-,13+,14+,15+/m0/s1
InChIKeyHMEPWRJNLAEXQI-VNUKXSOBSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one?
The IUPAC name of (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one (CID 44567105) is (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one.
What is the SMILES notation for (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one?
The canonical SMILES for (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one is CC(C)[C@H]1C(=O)C[C@@]2(C)[C@@H]3C(CO)=CC[C@H]2[C@H]13.
What is the InChIKey of (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one?
The InChIKey is HMEPWRJNLAEXQI-VNUKXSOBSA-N. The full InChI is InChI=1S/C15H22O2/c1-8(2)12-11(17)6-15(3)10-5-4-9(7-16)14(15)13(10)12/h4,8,10,12-14,16H,5-7H2,1-3H3/t10-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one?
(1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one has a molecular weight of 234.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R)-8-(hydroxymethyl)-2-methyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-one is sourced from PubChem (CID 44567105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).