(5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one

C19H26O2 — CID 118440020

IUPAC(5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(COC(C)(C)C)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C19H26O2/c1-11-9-14-16(15(11)10-21-18(4,5)6)12(2)19(7-8-19)13(3)17(14)20/h9,13H,7-8,10H2,1-6H3/t13-/m1/s1
InChIKeyPYDXXNRXSCSQBE-CYBMUJFWSA-N
MW286.41 g/mol
LogP4.37
Rot. Bonds2

About (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one

(5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one (PubChem CID 118440020) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one
PubChem CID118440020
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(COC(C)(C)C)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C19H26O2/c1-11-9-14-16(15(11)10-21-18(4,5)6)12(2)19(7-8-19)13(3)17(14)20/h9,13H,7-8,10H2,1-6H3/t13-/m1/s1
InChIKeyPYDXXNRXSCSQBE-CYBMUJFWSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one?
The IUPAC name of (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one (CID 118440020) is (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one.
What is the SMILES notation for (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one?
The canonical SMILES for (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one is CC1=C(COC(C)(C)C)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1.
What is the InChIKey of (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one?
The InChIKey is PYDXXNRXSCSQBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26O2/c1-11-9-14-16(15(11)10-21-18(4,5)6)12(2)19(7-8-19)13(3)17(14)20/h9,13H,7-8,10H2,1-6H3/t13-/m1/s1.
What are the key properties of (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one?
(5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one has a molecular weight of 286.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 118440020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).