(4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid

C30H32O6 — CID 167007862

IUPAC(4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccccc1C1C(COCOC2Cc3ccccc3C2)[C@H](c2ccccc2OC)C1C(=O)O
InChIInChI=1S/C30H32O6/c1-33-25-13-7-5-11-22(25)27-24(17-35-18-36-21-15-19-9-3-4-10-20(19)16-21)28(29(27)30(31)32)23-12-6-8-14-26(23)34-2/h3-14,21,24,27-29H,15-18H2,1-2H3,(H,31,32)/t24?,27-,28?,29?/m0/s1
InChIKeyWBZQOOLYOWQOJH-ANSVBVDISA-N
MW488.58 g/mol
LogP5.06
Rot. Bonds10

About (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid

(4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 167007862) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID167007862
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name(4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccccc1C1C(COCOC2Cc3ccccc3C2)[C@H](c2ccccc2OC)C1C(=O)O
InChIInChI=1S/C30H32O6/c1-33-25-13-7-5-11-22(25)27-24(17-35-18-36-21-15-19-9-3-4-10-20(19)16-21)28(29(27)30(31)32)23-12-6-8-14-26(23)34-2/h3-14,21,24,27-29H,15-18H2,1-2H3,(H,31,32)/t24?,27-,28?,29?/m0/s1
InChIKeyWBZQOOLYOWQOJH-ANSVBVDISA-N
XLogP5.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 167007862) is (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1ccccc1C1C(COCOC2Cc3ccccc3C2)[C@H](c2ccccc2OC)C1C(=O)O.
What is the InChIKey of (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is WBZQOOLYOWQOJH-ANSVBVDISA-N. The full InChI is InChI=1S/C30H32O6/c1-33-25-13-7-5-11-22(25)27-24(17-35-18-36-21-15-19-9-3-4-10-20(19)16-21)28(29(27)30(31)32)23-12-6-8-14-26(23)34-2/h3-14,21,24,27-29H,15-18H2,1-2H3,(H,31,32)/t24?,27-,28?,29?/m0/s1.
What are the key properties of (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
(4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2,3-dihydro-1H-inden-2-yloxymethoxymethyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167007862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).