(3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid

C20H32O7 — CID 25171909

IUPAC(3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid
SMILESCOCO[C@H](CC[C@@H](C)O)C[C@H](OC)[C@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C20H32O7/c1-15(21)9-10-17(27-14-24-2)11-18(25-3)19(12-20(22)23)26-13-16-7-5-4-6-8-16/h4-8,15,17-19,21H,9-14H2,1-3H3,(H,22,23)/t15-,17-,18+,19+/m1/s1
InChIKeyXOUUVBUWGDPIKF-YSHGAJCASA-N
MW384.47 g/mol
LogP2.60
Rot. Bonds15

About (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid

(3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid (PubChem CID 25171909) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid.

Molecular Properties

Compound Name(3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid
PubChem CID25171909
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name(3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid
SMILESCOCO[C@H](CC[C@@H](C)O)C[C@H](OC)[C@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C20H32O7/c1-15(21)9-10-17(27-14-24-2)11-18(25-3)19(12-20(22)23)26-13-16-7-5-4-6-8-16/h4-8,15,17-19,21H,9-14H2,1-3H3,(H,22,23)/t15-,17-,18+,19+/m1/s1
InChIKeyXOUUVBUWGDPIKF-YSHGAJCASA-N
XLogP2.60
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid?
The IUPAC name of (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid (CID 25171909) is (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid.
What is the SMILES notation for (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid?
The canonical SMILES for (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid is COCO[C@H](CC[C@@H](C)O)C[C@H](OC)[C@H](CC(=O)O)OCc1ccccc1.
What is the InChIKey of (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid?
The InChIKey is XOUUVBUWGDPIKF-YSHGAJCASA-N. The full InChI is InChI=1S/C20H32O7/c1-15(21)9-10-17(27-14-24-2)11-18(25-3)19(12-20(22)23)26-13-16-7-5-4-6-8-16/h4-8,15,17-19,21H,9-14H2,1-3H3,(H,22,23)/t15-,17-,18+,19+/m1/s1.
What are the key properties of (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid?
(3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid has a molecular weight of 384.47 g/mol, XLogP of 2.60, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R,9R)-9-hydroxy-4-methoxy-6-(methoxymethoxy)-3-phenylmethoxydecanoic acid is sourced from PubChem (CID 25171909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).