(3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid

C17H24O10 — CID 162869358

IUPAC(3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid
SMILESO=C(O)C1=CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(CO)=C[C@H](O)[C@@H]12
InChIInChI=1S/C17H24O10/c18-4-6-3-8(20)12-7(16(24)25)1-2-9(11(6)12)26-17-15(23)14(22)13(21)10(5-19)27-17/h1,3,8-15,17-23H,2,4-5H2,(H,24,25)/t8-,9-,10+,11+,12+,13+,14-,15+,17+/m0/s1
InChIKeyBZPMXJKRKXDRID-UOIKKKDVSA-N
MW388.37 g/mol
LogP-2.89
Rot. Bonds5

About (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid

(3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid (PubChem CID 162869358) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid
PubChem CID162869358
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name(3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid
SMILESO=C(O)C1=CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(CO)=C[C@H](O)[C@@H]12
InChIInChI=1S/C17H24O10/c18-4-6-3-8(20)12-7(16(24)25)1-2-9(11(6)12)26-17-15(23)14(22)13(21)10(5-19)27-17/h1,3,8-15,17-23H,2,4-5H2,(H,24,25)/t8-,9-,10+,11+,12+,13+,14-,15+,17+/m0/s1
InChIKeyBZPMXJKRKXDRID-UOIKKKDVSA-N
XLogP-2.89
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.37
LogP ≤ 5-2.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid?
The IUPAC name of (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid (CID 162869358) is (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid.
What is the SMILES notation for (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid?
The canonical SMILES for (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid is O=C(O)C1=CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(CO)=C[C@H](O)[C@@H]12.
What is the InChIKey of (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid?
The InChIKey is BZPMXJKRKXDRID-UOIKKKDVSA-N. The full InChI is InChI=1S/C17H24O10/c18-4-6-3-8(20)12-7(16(24)25)1-2-9(11(6)12)26-17-15(23)14(22)13(21)10(5-19)27-17/h1,3,8-15,17-23H,2,4-5H2,(H,24,25)/t8-,9-,10+,11+,12+,13+,14-,15+,17+/m0/s1.
What are the key properties of (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid?
(3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of -2.89, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7S,7aR)-3-hydroxy-1-(hydroxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-indene-4-carboxylic acid is sourced from PubChem (CID 162869358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).