(2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one

C15H22O3 — CID 641751

IUPAC(2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one
SMILESC[C@@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@](C)(O)C12CC2
InChIInChI=1S/C15H22O3/c1-9-12(17)10-6-13(2,8-16)7-11(10)14(3,18)15(9)4-5-15/h9,16,18H,4-8H2,1-3H3/t9-,13-,14+/m1/s1
InChIKeyYGFFPRMOBZCYOE-FZQKWOKYSA-N
MW250.34 g/mol
LogP1.83
Rot. Bonds1

About (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one

(2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one (PubChem CID 641751) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one
PubChem CID641751
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one
SMILESC[C@@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@](C)(O)C12CC2
InChIInChI=1S/C15H22O3/c1-9-12(17)10-6-13(2,8-16)7-11(10)14(3,18)15(9)4-5-15/h9,16,18H,4-8H2,1-3H3/t9-,13-,14+/m1/s1
InChIKeyYGFFPRMOBZCYOE-FZQKWOKYSA-N
XLogP1.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one?
The IUPAC name of (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one (CID 641751) is (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one.
What is the SMILES notation for (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one?
The canonical SMILES for (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one is C[C@@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@](C)(O)C12CC2.
What is the InChIKey of (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one?
The InChIKey is YGFFPRMOBZCYOE-FZQKWOKYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-12(17)10-6-13(2,8-16)7-11(10)14(3,18)15(9)4-5-15/h9,16,18H,4-8H2,1-3H3/t9-,13-,14+/m1/s1.
What are the key properties of (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one?
(2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one has a molecular weight of 250.34 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 641751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).