(9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid

C35H48NO12+ — CID 161230913

IUPAC(9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
SMILESCC(C)Oc1ccc(C(=O)CCCCCC(=O)C[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCO3)cc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C31H41NO6.C4H6O6/c1-22(2)38-27-13-10-23(11-14-27)28(34)9-5-3-4-8-26(33)18-25(20-32-16-6-7-17-32)31(35)24-12-15-29-30(19-24)37-21-36-29;5-1(3(7)8)2(6)4(9)10/h10-15,19,22,25,31,35H,3-9,16-18,20-21H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/p+1/t25-,31-;1-,2-/m10/s1
InChIKeyVRDDFQRZKRXPJH-YDJMXYHJSA-O
MW674.76 g/mol
LogP2.20
Rot. Bonds18

About (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid

(9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid (PubChem CID 161230913) has the molecular formula C35H48NO12+ and a molecular weight of 674.76 g/mol. Its IUPAC name is (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
PubChem CID161230913
Molecular FormulaC35H48NO12+
Molecular Weight674.76 g/mol
Exact Mass674.32
IUPAC Name(9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
SMILESCC(C)Oc1ccc(C(=O)CCCCCC(=O)C[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCO3)cc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C31H41NO6.C4H6O6/c1-22(2)38-27-13-10-23(11-14-27)28(34)9-5-3-4-8-26(33)18-25(20-32-16-6-7-17-32)31(35)24-12-15-29-30(19-24)37-21-36-29;5-1(3(7)8)2(6)4(9)10/h10-15,19,22,25,31,35H,3-9,16-18,20-21H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/p+1/t25-,31-;1-,2-/m10/s1
InChIKeyVRDDFQRZKRXPJH-YDJMXYHJSA-O
XLogP2.20
TPSA201.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-5-oxo-5-(4-propan-2-yloxyphenyl)pentanamide
CID 59531098
(6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione
CID 58336043
5-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]imino-5-phosphanyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 118402962
N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide
CID 118298747
(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal
CID 143934729
4-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 82341479
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
4-hydroxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 98014339
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid (CID 161230913) is (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid is CC(C)Oc1ccc(C(=O)CCCCCC(=O)C[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCO3)cc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid?
The InChIKey is VRDDFQRZKRXPJH-YDJMXYHJSA-O. The full InChI is InChI=1S/C31H41NO6.C4H6O6/c1-22(2)38-27-13-10-23(11-14-27)28(34)9-5-3-4-8-26(33)18-25(20-32-16-6-7-17-32)31(35)24-12-15-29-30(19-24)37-21-36-29;5-1(3(7)8)2(6)4(9)10/h10-15,19,22,25,31,35H,3-9,16-18,20-21H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/p+1/t25-,31-;1-,2-/m10/s1.
What are the key properties of (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid?
(9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid has a molecular weight of 674.76 g/mol, XLogP of 2.20, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 161230913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).