(1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

C26H32O12 — CID 10673921

IUPAC(1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
SMILESC=C(CC[C@]12O[C@H](C(C)=O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C26H32O12/c1-13(18(36-16(4)28)14(2)12-17-8-6-5-7-9-17)10-11-24-19(29)20(30)26(38-24,23(33)34)25(35,22(31)32)21(37-24)15(3)27/h5-9,14,18-21,29-30,35H,1,10-12H2,2-4H3,(H,31,32)(H,33,34)/t14-,18-,19-,20-,21-,24+,25-,26+/m1/s1
InChIKeyXVJDYGZYSUHJJS-JCCMDRTQSA-N
MW536.53 g/mol
LogP0.21
Rot. Bonds11

About (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

(1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (PubChem CID 10673921) has the molecular formula C26H32O12 and a molecular weight of 536.53 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
PubChem CID10673921
Molecular FormulaC26H32O12
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name(1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
SMILESC=C(CC[C@]12O[C@H](C(C)=O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C26H32O12/c1-13(18(36-16(4)28)14(2)12-17-8-6-5-7-9-17)10-11-24-19(29)20(30)26(38-24,23(33)34)25(35,22(31)32)21(37-24)15(3)27/h5-9,14,18-21,29-30,35H,1,10-12H2,2-4H3,(H,31,32)(H,33,34)/t14-,18-,19-,20-,21-,24+,25-,26+/m1/s1
InChIKeyXVJDYGZYSUHJJS-JCCMDRTQSA-N
XLogP0.21
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The IUPAC name of (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (CID 10673921) is (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.
What is the SMILES notation for (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The canonical SMILES for (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is C=C(CC[C@]12O[C@H](C(C)=O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.
What is the InChIKey of (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The InChIKey is XVJDYGZYSUHJJS-JCCMDRTQSA-N. The full InChI is InChI=1S/C26H32O12/c1-13(18(36-16(4)28)14(2)12-17-8-6-5-7-9-17)10-11-24-19(29)20(30)26(38-24,23(33)34)25(35,22(31)32)21(37-24)15(3)27/h5-9,14,18-21,29-30,35H,1,10-12H2,2-4H3,(H,31,32)(H,33,34)/t14-,18-,19-,20-,21-,24+,25-,26+/m1/s1.
What are the key properties of (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
(1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid has a molecular weight of 536.53 g/mol, XLogP of 0.21, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R,7R)-3-acetyl-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is sourced from PubChem (CID 10673921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).