2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid

C24H35NO9 — CID 91393490

IUPAC2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(OC)cc(NC(=O)C[C@@H]2OC(C)(C)O[C@@H]2C(C)C=CC[C@@H](C)O)c1C(=O)O
InChIInChI=1S/C24H35NO9/c1-14(8-7-9-15(2)26)22-19(33-24(3,4)34-22)12-20(27)25-17-10-16(31-6)11-18(32-13-30-5)21(17)23(28)29/h7-8,10-11,14-15,19,22,26H,9,12-13H2,1-6H3,(H,25,27)(H,28,29)/t14?,15-,19+,22-/m1/s1
InChIKeyATCRFNGLXBMJJR-KKQDSYPPSA-N
MW481.54 g/mol
LogP3.19
Rot. Bonds12

About 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid

2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid (PubChem CID 91393490) has the molecular formula C24H35NO9 and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid
PubChem CID91393490
Molecular FormulaC24H35NO9
Molecular Weight481.54 g/mol
Exact Mass481.23
IUPAC Name2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(OC)cc(NC(=O)C[C@@H]2OC(C)(C)O[C@@H]2C(C)C=CC[C@@H](C)O)c1C(=O)O
InChIInChI=1S/C24H35NO9/c1-14(8-7-9-15(2)26)22-19(33-24(3,4)34-22)12-20(27)25-17-10-16(31-6)11-18(32-13-30-5)21(17)23(28)29/h7-8,10-11,14-15,19,22,26H,9,12-13H2,1-6H3,(H,25,27)(H,28,29)/t14?,15-,19+,22-/m1/s1
InChIKeyATCRFNGLXBMJJR-KKQDSYPPSA-N
XLogP3.19
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid?
The IUPAC name of 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid (CID 91393490) is 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid?
The canonical SMILES for 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid is COCOc1cc(OC)cc(NC(=O)C[C@@H]2OC(C)(C)O[C@@H]2C(C)C=CC[C@@H](C)O)c1C(=O)O.
What is the InChIKey of 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid?
The InChIKey is ATCRFNGLXBMJJR-KKQDSYPPSA-N. The full InChI is InChI=1S/C24H35NO9/c1-14(8-7-9-15(2)26)22-19(33-24(3,4)34-22)12-20(27)25-17-10-16(31-6)11-18(32-13-30-5)21(17)23(28)29/h7-8,10-11,14-15,19,22,26H,9,12-13H2,1-6H3,(H,25,27)(H,28,29)/t14?,15-,19+,22-/m1/s1.
What are the key properties of 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid?
2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid has a molecular weight of 481.54 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4S,5R)-5-[(6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methoxy-6-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 91393490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).