(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C42H54O15 — CID 10010549

IUPAC(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCOc1ccccc1)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C42H54O15/c1-27(33(54-29(3)43)28(2)26-30-18-12-10-13-19-30)23-24-40-34(45)35(42(57-40,39(50)51)41(52,38(48)49)36(56-40)37(46)47)55-32(44)22-16-8-6-4-5-7-9-17-25-53-31-20-14-11-15-21-31/h10-15,18-21,28,33-36,45,52H,1,4-9,16-17,22-26H2,2-3H3,(H,46,47)(H,48,49)(H,50,51)/t28?,33?,34-,35-,36-,40-,41-,42-/m1/s1
InChIKeyMNIPVWXWSPXERA-ACSDTQAMSA-N
MW798.88 g/mol
LogP4.84
Rot. Bonds24

About (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10010549) has the molecular formula C42H54O15 and a molecular weight of 798.88 g/mol. Its IUPAC name is (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID10010549
Molecular FormulaC42H54O15
Molecular Weight798.88 g/mol
Exact Mass798.35
IUPAC Name(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCOc1ccccc1)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C42H54O15/c1-27(33(54-29(3)43)28(2)26-30-18-12-10-13-19-30)23-24-40-34(45)35(42(57-40,39(50)51)41(52,38(48)49)36(56-40)37(46)47)55-32(44)22-16-8-6-4-5-7-9-17-25-53-31-20-14-11-15-21-31/h10-15,18-21,28,33-36,45,52H,1,4-9,16-17,22-26H2,2-3H3,(H,46,47)(H,48,49)(H,50,51)/t28?,33?,34-,35-,36-,40-,41-,42-/m1/s1
InChIKeyMNIPVWXWSPXERA-ACSDTQAMSA-N
XLogP4.84
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.88
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10010549) is (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCOc1ccccc1)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1.
What is the InChIKey of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is MNIPVWXWSPXERA-ACSDTQAMSA-N. The full InChI is InChI=1S/C42H54O15/c1-27(33(54-29(3)43)28(2)26-30-18-12-10-13-19-30)23-24-40-34(45)35(42(57-40,39(50)51)41(52,38(48)49)36(56-40)37(46)47)55-32(44)22-16-8-6-4-5-7-9-17-25-53-31-20-14-11-15-21-31/h10-15,18-21,28,33-36,45,52H,1,4-9,16-17,22-26H2,2-3H3,(H,46,47)(H,48,49)(H,50,51)/t28?,33?,34-,35-,36-,40-,41-,42-/m1/s1.
What are the key properties of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 798.88 g/mol, XLogP of 4.84, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(11-phenoxyundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 10010549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).