2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one

C21H30O3 — CID 70426272

IUPAC2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one
SMILESCC1C2C(C#C[C@H](O)C3CCCC3)C(O)CCC2C12CCCC2=O
InChIInChI=1S/C21H30O3/c1-13-20-15(8-10-17(22)14-5-2-3-6-14)18(23)11-9-16(20)21(13)12-4-7-19(21)24/h13-18,20,22-23H,2-7,9,11-12H2,1H3/t13?,15?,16?,17-,18?,20?,21?/m0/s1
InChIKeyANQANSBOFRNRQR-DLWQSZPFSA-N
MW330.47 g/mol
LogP2.93
Rot. Bonds1

About 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one

2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one (PubChem CID 70426272) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one.

Molecular Properties

Compound Name2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one
PubChem CID70426272
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one
SMILESCC1C2C(C#C[C@H](O)C3CCCC3)C(O)CCC2C12CCCC2=O
InChIInChI=1S/C21H30O3/c1-13-20-15(8-10-17(22)14-5-2-3-6-14)18(23)11-9-16(20)21(13)12-4-7-19(21)24/h13-18,20,22-23H,2-7,9,11-12H2,1H3/t13?,15?,16?,17-,18?,20?,21?/m0/s1
InChIKeyANQANSBOFRNRQR-DLWQSZPFSA-N
XLogP2.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one?
The IUPAC name of 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one (CID 70426272) is 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one.
What is the SMILES notation for 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one?
The canonical SMILES for 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one is CC1C2C(C#C[C@H](O)C3CCCC3)C(O)CCC2C12CCCC2=O.
What is the InChIKey of 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one?
The InChIKey is ANQANSBOFRNRQR-DLWQSZPFSA-N. The full InChI is InChI=1S/C21H30O3/c1-13-20-15(8-10-17(22)14-5-2-3-6-14)18(23)11-9-16(20)21(13)12-4-7-19(21)24/h13-18,20,22-23H,2-7,9,11-12H2,1H3/t13?,15?,16?,17-,18?,20?,21?/m0/s1.
What are the key properties of 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one?
2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one has a molecular weight of 330.47 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one is sourced from PubChem (CID 70426272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).