6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid

C25H36O10 — CID 90860783

IUPAC6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid
SMILESCOCOc1c(OC)c(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(O)C=CC[C@H](C)O)c1C(=O)O
InChIInChI=1S/C25H36O10/c1-15(26)9-7-11-17(27)21-18(34-25(2,3)35-21)12-8-10-16-13-19(31-5)22(32-6)23(33-14-30-4)20(16)24(28)29/h7-8,10-11,13,15,17-18,21,26-27H,9,12,14H2,1-6H3,(H,28,29)/t15-,17?,18-,21+/m0/s1
InChIKeyNURHXUAIZFTNSU-GRGKTJMESA-N
MW496.55 g/mol
LogP3.00
Rot. Bonds13

About 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid

6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid (PubChem CID 90860783) has the molecular formula C25H36O10 and a molecular weight of 496.55 g/mol. Its IUPAC name is 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid
PubChem CID90860783
Molecular FormulaC25H36O10
Molecular Weight496.55 g/mol
Exact Mass496.23
IUPAC Name6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid
SMILESCOCOc1c(OC)c(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(O)C=CC[C@H](C)O)c1C(=O)O
InChIInChI=1S/C25H36O10/c1-15(26)9-7-11-17(27)21-18(34-25(2,3)35-21)12-8-10-16-13-19(31-5)22(32-6)23(33-14-30-4)20(16)24(28)29/h7-8,10-11,13,15,17-18,21,26-27H,9,12,14H2,1-6H3,(H,28,29)/t15-,17?,18-,21+/m0/s1
InChIKeyNURHXUAIZFTNSU-GRGKTJMESA-N
XLogP3.00
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid?
The IUPAC name of 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid (CID 90860783) is 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid?
The canonical SMILES for 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid is COCOc1c(OC)c(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(O)C=CC[C@H](C)O)c1C(=O)O.
What is the InChIKey of 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid?
The InChIKey is NURHXUAIZFTNSU-GRGKTJMESA-N. The full InChI is InChI=1S/C25H36O10/c1-15(26)9-7-11-17(27)21-18(34-25(2,3)35-21)12-8-10-16-13-19(31-5)22(32-6)23(33-14-30-4)20(16)24(28)29/h7-8,10-11,13,15,17-18,21,26-27H,9,12,14H2,1-6H3,(H,28,29)/t15-,17?,18-,21+/m0/s1.
What are the key properties of 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid?
6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid has a molecular weight of 496.55 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 90860783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).