3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid

C18H24O4S — CID 92864019

IUPAC3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid
SMILESCCOc1ccc2c(c1)[C@H](SCCC(=O)O)CC1(CCCC1)O2
InChIInChI=1S/C18H24O4S/c1-2-21-13-5-6-15-14(11-13)16(23-10-7-17(19)20)12-18(22-15)8-3-4-9-18/h5-6,11,16H,2-4,7-10,12H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyTWBORUDDGBKBQZ-MRXNPFEDSA-N
MW336.45 g/mol
LogP4.43
Rot. Bonds6

About 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid

3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid (PubChem CID 92864019) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid
PubChem CID92864019
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid
SMILESCCOc1ccc2c(c1)[C@H](SCCC(=O)O)CC1(CCCC1)O2
InChIInChI=1S/C18H24O4S/c1-2-21-13-5-6-15-14(11-13)16(23-10-7-17(19)20)12-18(22-15)8-3-4-9-18/h5-6,11,16H,2-4,7-10,12H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyTWBORUDDGBKBQZ-MRXNPFEDSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid with MolForge

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Related Compounds

N-cycloheptyl-2-(6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetamide
CID 5008281
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylethanone
CID 5008290
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl)sulfanylethanone
CID 6619825
(4S)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 42130108
6-butoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
CID 82462803
2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate
CID 4126484
2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-propylacetamide
CID 4160243
(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 93174887
3-amino-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ol
CID 82020729
6-ethoxy-N,N-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 82046925
6-ethoxy-4-methoxyspiro[3,4-dihydrochromene-2,3'-pyrrolidine]
CID 82047218
(4S)-6-methoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104950862

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid (CID 92864019) is 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid is CCOc1ccc2c(c1)[C@H](SCCC(=O)O)CC1(CCCC1)O2.
What is the InChIKey of 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid?
The InChIKey is TWBORUDDGBKBQZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24O4S/c1-2-21-13-5-6-15-14(11-13)16(23-10-7-17(19)20)12-18(22-15)8-3-4-9-18/h5-6,11,16H,2-4,7-10,12H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid?
3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid has a molecular weight of 336.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 92864019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).