disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate

C25H18Na2O7 — CID 59967878

IUPACdisodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate
SMILESO=C([O-])COc1ccccc1[C@@H]1c2ccccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C25H20O7.2Na/c26-21(27)12-30-18-8-4-3-7-17(18)23-16-6-2-1-5-15(16)22(24(23)25(28)29)14-9-10-19-20(11-14)32-13-31-19;;/h1-11,22-24H,12-13H2,(H,26,27)(H,28,29);;/q;2*+1/p-2/t22-,23-,24+;;/m0../s1
InChIKeyWHVAOUKCNOCIHP-FHBUWTGASA-L
MW476.39 g/mol
LogP-4.80
Rot. Bonds6

About disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate

disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 59967878) has the molecular formula C25H18Na2O7 and a molecular weight of 476.39 g/mol. Its IUPAC name is disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namedisodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID59967878
Molecular FormulaC25H18Na2O7
Molecular Weight476.39 g/mol
Exact Mass476.08
IUPAC Namedisodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate
SMILESO=C([O-])COc1ccccc1[C@@H]1c2ccccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C25H20O7.2Na/c26-21(27)12-30-18-8-4-3-7-17(18)23-16-6-2-1-5-15(16)22(24(23)25(28)29)14-9-10-19-20(11-14)32-13-31-19;;/h1-11,22-24H,12-13H2,(H,26,27)(H,28,29);;/q;2*+1/p-2/t22-,23-,24+;;/m0../s1
InChIKeyWHVAOUKCNOCIHP-FHBUWTGASA-L
XLogP-4.80
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 5-4.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 59967873
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 163476088
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 18427665
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18683607
methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 12971681
sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate
CID 23681384
2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989534
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-[[5-[[(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-2-carboxy-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-1H-inden-5-yl]amino]-5-oxopentanoyl]amino]-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 142007873
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetate
CID 7081819
(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062093

Frequently Asked Questions

What is the IUPAC name of disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate (CID 59967878) is disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate is O=C([O-])COc1ccccc1[C@@H]1c2ccccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is WHVAOUKCNOCIHP-FHBUWTGASA-L. The full InChI is InChI=1S/C25H20O7.2Na/c26-21(27)12-30-18-8-4-3-7-17(18)23-16-6-2-1-5-15(16)22(24(23)25(28)29)14-9-10-19-20(11-14)32-13-31-19;;/h1-11,22-24H,12-13H2,(H,26,27)(H,28,29);;/q;2*+1/p-2/t22-,23-,24+;;/m0../s1.
What are the key properties of disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate?
disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 476.39 g/mol, XLogP of -4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 59967878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).