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

C26H32N4O11 — CID 10325820

IUPAC(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
SMILESC=C(CC[C@]12O[C@H](c3nnnn3C)[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/C26H32N4O11/c1-13(17(39-15(3)31)14(2)12-16-8-6-5-7-9-16)10-11-24-18(32)19(33)26(41-24,23(36)37)25(38,22(34)35)20(40-24)21-27-28-29-30(21)4/h5-9,14,17-20,32-33,38H,1,10-12H2,2-4H3,(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,24+,25-,26+/m1/s1
InChIKeyNDRXGSORBIZMII-HJCGNFHPSA-N
MW576.56 g/mol
LogP-0.48
Rot. Bonds11

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

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (PubChem CID 10325820) has the molecular formula C26H32N4O11 and a molecular weight of 576.56 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
PubChem CID10325820
Molecular FormulaC26H32N4O11
Molecular Weight576.56 g/mol
Exact Mass576.21
IUPAC Name(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
SMILESC=C(CC[C@]12O[C@H](c3nnnn3C)[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/C26H32N4O11/c1-13(17(39-15(3)31)14(2)12-16-8-6-5-7-9-16)10-11-24-18(32)19(33)26(41-24,23(36)37)25(38,22(34)35)20(40-24)21-27-28-29-30(21)4/h5-9,14,17-20,32-33,38H,1,10-12H2,2-4H3,(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,24+,25-,26+/m1/s1
InChIKeyNDRXGSORBIZMII-HJCGNFHPSA-N
XLogP-0.48
TPSA223.65 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-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,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The IUPAC name of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (CID 10325820) is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.
What is the SMILES notation for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The canonical SMILES for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is C=C(CC[C@]12O[C@H](c3nnnn3C)[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,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
The InChIKey is NDRXGSORBIZMII-HJCGNFHPSA-N. The full InChI is InChI=1S/C26H32N4O11/c1-13(17(39-15(3)31)14(2)12-16-8-6-5-7-9-16)10-11-24-18(32)19(33)26(41-24,23(36)37)25(38,22(34)35)20(40-24)21-27-28-29-30(21)4/h5-9,14,17-20,32-33,38H,1,10-12H2,2-4H3,(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,24+,25-,26+/m1/s1.
What are the key properties of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?
(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid has a molecular weight of 576.56 g/mol, XLogP of -0.48, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is sourced from PubChem (CID 10325820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).