(1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one

C23H23NO3 — CID 139218217

IUPAC(1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one
SMILESO=C1Nc2ccccc2[C@]12CC1=C(CCC1)[C@@H](COCc1ccccc1)O2
InChIInChI=1S/C23H23NO3/c25-22-23(19-11-4-5-12-20(19)24-22)13-17-9-6-10-18(17)21(27-23)15-26-14-16-7-2-1-3-8-16/h1-5,7-8,11-12,21H,6,9-10,13-15H2,(H,24,25)/t21-,23-/m1/s1
InChIKeyYYBPKURGZOUAER-FYYLOGMGSA-N
MW361.44 g/mol
LogP4.32
Rot. Bonds4

About (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one

(1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one (PubChem CID 139218217) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one.

Molecular Properties

Compound Name(1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one
PubChem CID139218217
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one
SMILESO=C1Nc2ccccc2[C@]12CC1=C(CCC1)[C@@H](COCc1ccccc1)O2
InChIInChI=1S/C23H23NO3/c25-22-23(19-11-4-5-12-20(19)24-22)13-17-9-6-10-18(17)21(27-23)15-26-14-16-7-2-1-3-8-16/h1-5,7-8,11-12,21H,6,9-10,13-15H2,(H,24,25)/t21-,23-/m1/s1
InChIKeyYYBPKURGZOUAER-FYYLOGMGSA-N
XLogP4.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1'R,3R)-1'-methylspiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one
CID 139218215
(1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one
CID 139218226
4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one
CID 75307835
(6'R)-6'-(3-chloropropyl)spiro[1H-indole-3,2'-oxane]-2,4'-dione
CID 135305780
(2S,6S)-2,3-dimethylspiro[1,3-oxazinane-6,3'-1H-indole]-2'-one
CID 162959161
2-(phenylmethoxymethyl)-1-oxa-4-azaspiro[5.5]undecane
CID 65103450
(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10593258
(3S)-4'-(4-chlorophenyl)spiro[1H-indole-3,2'-3H-pyran]-2,6'-dione
CID 122221121
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
(2S,6S)-2,6-bis(phenylmethoxymethyl)morpholine
CID 176754636
(4'R,6'S)-4'-hydroxy-4'-prop-2-enyl-6'-propylspiro[1H-indole-3,2'-oxane]-2-one
CID 118340195
(2S,3R,3aR)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 10712966

Frequently Asked Questions

What is the IUPAC name of (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one?
The IUPAC name of (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one (CID 139218217) is (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one.
What is the SMILES notation for (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one?
The canonical SMILES for (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one is O=C1Nc2ccccc2[C@]12CC1=C(CCC1)[C@@H](COCc1ccccc1)O2.
What is the InChIKey of (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one?
The InChIKey is YYBPKURGZOUAER-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H23NO3/c25-22-23(19-11-4-5-12-20(19)24-22)13-17-9-6-10-18(17)21(27-23)15-26-14-16-7-2-1-3-8-16/h1-5,7-8,11-12,21H,6,9-10,13-15H2,(H,24,25)/t21-,23-/m1/s1.
What are the key properties of (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one?
(1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one has a molecular weight of 361.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one is sourced from PubChem (CID 139218217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).