(2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid

C20H34O7 — CID 71121624

IUPAC(2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid
SMILESCC1[C@H](O)[C@](C)(COC[C@@]2(C)OC(C(=O)O)=C[C@@H](O)C2C)C(C)OC1(C)C
InChIInChI=1S/C20H34O7/c1-11-14(21)8-15(17(23)24)27-20(11,7)10-25-9-19(6)13(3)26-18(4,5)12(2)16(19)22/h8,11-14,16,21-22H,9-10H2,1-7H3,(H,23,24)/t11?,12?,13?,14-,16+,19-,20-/m1/s1
InChIKeyLWUNOUGHCJBPHJ-OOJMUGPKSA-N
MW386.49 g/mol
LogP1.96
Rot. Bonds5

About (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid

(2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid (PubChem CID 71121624) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid
PubChem CID71121624
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid
SMILESCC1[C@H](O)[C@](C)(COC[C@@]2(C)OC(C(=O)O)=C[C@@H](O)C2C)C(C)OC1(C)C
InChIInChI=1S/C20H34O7/c1-11-14(21)8-15(17(23)24)27-20(11,7)10-25-9-19(6)13(3)26-18(4,5)12(2)16(19)22/h8,11-14,16,21-22H,9-10H2,1-7H3,(H,23,24)/t11?,12?,13?,14-,16+,19-,20-/m1/s1
InChIKeyLWUNOUGHCJBPHJ-OOJMUGPKSA-N
XLogP1.96
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid (CID 71121624) is (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid is CC1[C@H](O)[C@](C)(COC[C@@]2(C)OC(C(=O)O)=C[C@@H](O)C2C)C(C)OC1(C)C.
What is the InChIKey of (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid?
The InChIKey is LWUNOUGHCJBPHJ-OOJMUGPKSA-N. The full InChI is InChI=1S/C20H34O7/c1-11-14(21)8-15(17(23)24)27-20(11,7)10-25-9-19(6)13(3)26-18(4,5)12(2)16(19)22/h8,11-14,16,21-22H,9-10H2,1-7H3,(H,23,24)/t11?,12?,13?,14-,16+,19-,20-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid?
(2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid is sourced from PubChem (CID 71121624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).