(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid

C29H52O9 — CID 134872391

IUPAC(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC1CCCCO1)/C(C)=C/[C@](C)(O)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C
InChIInChI=1S/C29H52O9/c1-10-21(30)17(3)23(31)18(4)24(36-22-13-11-12-14-35-22)16(2)15-29(9,34)26-19(5)25(20(6)27(32)33)37-28(7,8)38-26/h15,17-26,30-31,34H,10-14H2,1-9H3,(H,32,33)/b16-15+/t17-,18+,19-,20+,21+,22?,23-,24+,25-,26+,29-/m0/s1
InChIKeyANCLBVBMKSZKOQ-OHQDJDFBSA-N
MW544.73 g/mol
LogP3.88
Rot. Bonds12

About (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid

(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid (PubChem CID 134872391) has the molecular formula C29H52O9 and a molecular weight of 544.73 g/mol. Its IUPAC name is (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid
PubChem CID134872391
Molecular FormulaC29H52O9
Molecular Weight544.73 g/mol
Exact Mass544.36
IUPAC Name(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC1CCCCO1)/C(C)=C/[C@](C)(O)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C
InChIInChI=1S/C29H52O9/c1-10-21(30)17(3)23(31)18(4)24(36-22-13-11-12-14-35-22)16(2)15-29(9,34)26-19(5)25(20(6)27(32)33)37-28(7,8)38-26/h15,17-26,30-31,34H,10-14H2,1-9H3,(H,32,33)/b16-15+/t17-,18+,19-,20+,21+,22?,23-,24+,25-,26+,29-/m0/s1
InChIKeyANCLBVBMKSZKOQ-OHQDJDFBSA-N
XLogP3.88
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid (CID 134872391) is (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid is CC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC1CCCCO1)/C(C)=C/[C@](C)(O)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C.
What is the InChIKey of (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid?
The InChIKey is ANCLBVBMKSZKOQ-OHQDJDFBSA-N. The full InChI is InChI=1S/C29H52O9/c1-10-21(30)17(3)23(31)18(4)24(36-22-13-11-12-14-35-22)16(2)15-29(9,34)26-19(5)25(20(6)27(32)33)37-28(7,8)38-26/h15,17-26,30-31,34H,10-14H2,1-9H3,(H,32,33)/b16-15+/t17-,18+,19-,20+,21+,22?,23-,24+,25-,26+,29-/m0/s1.
What are the key properties of (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid?
(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid has a molecular weight of 544.73 g/mol, XLogP of 3.88, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(E,2S,5S,6R,7S,8S,9R)-2,7,9-trihydroxy-4,6,8-trimethyl-5-(oxan-2-yloxy)undec-3-en-2-yl]-1,3-dioxan-4-yl]propanoic acid is sourced from PubChem (CID 134872391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).