(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid

C27H40O12 — CID 141342038

IUPAC(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
SMILESC=CC[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@](CC=C)(C(=O)O)[C@](O)(CC=C)[C@@](O)(CC=C)[C@]1(O)CC=C
InChIInChI=1S/C27H40O12/c1-6-11-22(21(32)33)24(34,12-7-2)25(35,13-8-3)26(36,14-9-4)27(38-22,15-10-5)39-23(17-29)20(31)19(30)18(16-28)37-23/h6-10,18-20,28-31,34-36H,1-5,11-17H2,(H,32,33)/t18-,19-,20+,22-,23?,24-,25+,26-,27+/m1/s1
InChIKeyHKDOGVXIDMICDJ-GLEPNVIKSA-N
MW556.61 g/mol
LogP-0.57
Rot. Bonds15

About (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid (PubChem CID 141342038) has the molecular formula C27H40O12 and a molecular weight of 556.61 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
PubChem CID141342038
Molecular FormulaC27H40O12
Molecular Weight556.61 g/mol
Exact Mass556.25
IUPAC Name(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
SMILESC=CC[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@](CC=C)(C(=O)O)[C@](O)(CC=C)[C@@](O)(CC=C)[C@]1(O)CC=C
InChIInChI=1S/C27H40O12/c1-6-11-22(21(32)33)24(34,12-7-2)25(35,13-8-3)26(36,14-9-4)27(38-22,15-10-5)39-23(17-29)20(31)19(30)18(16-28)37-23/h6-10,18-20,28-31,34-36H,1-5,11-17H2,(H,32,33)/t18-,19-,20+,22-,23?,24-,25+,26-,27+/m1/s1
InChIKeyHKDOGVXIDMICDJ-GLEPNVIKSA-N
XLogP-0.57
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 5-0.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid (CID 141342038) is (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid is C=CC[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@](CC=C)(C(=O)O)[C@](O)(CC=C)[C@@](O)(CC=C)[C@]1(O)CC=C.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid?
The InChIKey is HKDOGVXIDMICDJ-GLEPNVIKSA-N. The full InChI is InChI=1S/C27H40O12/c1-6-11-22(21(32)33)24(34,12-7-2)25(35,13-8-3)26(36,14-9-4)27(38-22,15-10-5)39-23(17-29)20(31)19(30)18(16-28)37-23/h6-10,18-20,28-31,34-36H,1-5,11-17H2,(H,32,33)/t18-,19-,20+,22-,23?,24-,25+,26-,27+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid has a molecular weight of 556.61 g/mol, XLogP of -0.57, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid is sourced from PubChem (CID 141342038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).