2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol

C23H29NO8 — CID 22799393

IUPAC2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol
SMILESCC1(C)Oc2c(ccc3ccccc23)[C@H](N2CCCC2)[C@H]1O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H23NO2.C4H6O6/c1-19(2)18(21)16(20-11-5-6-12-20)15-10-9-13-7-3-4-8-14(13)17(15)22-19;5-1(3(7)8)2(6)4(9)10/h3-4,7-10,16,18,21H,5-6,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,18+;/m0./s1
InChIKeyQGFXOSRQBWGKSD-KUGOCAJQSA-N
MW447.48 g/mol
LogP1.39
Rot. Bonds4

About 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol

2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol (PubChem CID 22799393) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol
PubChem CID22799393
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol
SMILESCC1(C)Oc2c(ccc3ccccc23)[C@H](N2CCCC2)[C@H]1O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H23NO2.C4H6O6/c1-19(2)18(21)16(20-11-5-6-12-20)15-10-9-13-7-3-4-8-14(13)17(15)22-19;5-1(3(7)8)2(6)4(9)10/h3-4,7-10,16,18,21H,5-6,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,18+;/m0./s1
InChIKeyQGFXOSRQBWGKSD-KUGOCAJQSA-N
XLogP1.39
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol (CID 22799393) is 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol is CC1(C)Oc2c(ccc3ccccc23)[C@H](N2CCCC2)[C@H]1O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol?
The InChIKey is QGFXOSRQBWGKSD-KUGOCAJQSA-N. The full InChI is InChI=1S/C19H23NO2.C4H6O6/c1-19(2)18(21)16(20-11-5-6-12-20)15-10-9-13-7-3-4-8-14(13)17(15)22-19;5-1(3(7)8)2(6)4(9)10/h3-4,7-10,16,18,21H,5-6,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,18+;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol?
2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol has a molecular weight of 447.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(3R,4S)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol is sourced from PubChem (CID 22799393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).