(3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

C17H18Cl2O6 — CID 170066397

IUPAC(3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1Cl)O[C@@H](C1CCC3(CC1)OCCO3)CO2
InChIInChI=1S/C17H18Cl2O6/c18-11-7-10(16(20)21)13(19)15-14(11)22-8-12(25-15)9-1-3-17(4-2-9)23-5-6-24-17/h7,9,12H,1-6,8H2,(H,20,21)/t12-/m1/s1
InChIKeyNRHDRTYXVGUXEG-GFCCVEGCSA-N
MW389.23 g/mol
LogP3.76
Rot. Bonds2

About (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

(3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (PubChem CID 170066397) has the molecular formula C17H18Cl2O6 and a molecular weight of 389.23 g/mol. Its IUPAC name is (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name(3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID170066397
Molecular FormulaC17H18Cl2O6
Molecular Weight389.23 g/mol
Exact Mass388.05
IUPAC Name(3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1Cl)O[C@@H](C1CCC3(CC1)OCCO3)CO2
InChIInChI=1S/C17H18Cl2O6/c18-11-7-10(16(20)21)13(19)15-14(11)22-8-12(25-15)9-1-3-17(4-2-9)23-5-6-24-17/h7,9,12H,1-6,8H2,(H,20,21)/t12-/m1/s1
InChIKeyNRHDRTYXVGUXEG-GFCCVEGCSA-N
XLogP3.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (CID 170066397) is (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1Cl)O[C@@H](C1CCC3(CC1)OCCO3)CO2.
What is the InChIKey of (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is NRHDRTYXVGUXEG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18Cl2O6/c18-11-7-10(16(20)21)13(19)15-14(11)22-8-12(25-15)9-1-3-17(4-2-9)23-5-6-24-17/h7,9,12H,1-6,8H2,(H,20,21)/t12-/m1/s1.
What are the key properties of (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
(3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 389.23 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,8-dichloro-3-(1,4-dioxaspiro[4.5]decan-8-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 170066397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).