[(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate

C23H34O8 — CID 91350098

IUPAC[(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC23CC4CC(CC(C4)C2)C3)C(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O8/c1-12-20(28-14(3)25)21(29-15(4)26)19(11-27-13(2)24)30-22(12)31-23-8-16-5-17(9-23)7-18(6-16)10-23/h12,16-22H,5-11H2,1-4H3/t12?,16?,17?,18?,19?,20-,21-,22+,23?/m1/s1
InChIKeyHTJVRJISLBGVDU-IHBKWKJHSA-N
MW438.52 g/mol
LogP2.76
Rot. Bonds6

About [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate

[(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate (PubChem CID 91350098) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate
PubChem CID91350098
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name[(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC23CC4CC(CC(C4)C2)C3)C(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O8/c1-12-20(28-14(3)25)21(29-15(4)26)19(11-27-13(2)24)30-22(12)31-23-8-16-5-17(9-23)7-18(6-16)10-23/h12,16-22H,5-11H2,1-4H3/t12?,16?,17?,18?,19?,20-,21-,22+,23?/m1/s1
InChIKeyHTJVRJISLBGVDU-IHBKWKJHSA-N
XLogP2.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate (CID 91350098) is [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC23CC4CC(CC(C4)C2)C3)C(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate?
The InChIKey is HTJVRJISLBGVDU-IHBKWKJHSA-N. The full InChI is InChI=1S/C23H34O8/c1-12-20(28-14(3)25)21(29-15(4)26)19(11-27-13(2)24)30-22(12)31-23-8-16-5-17(9-23)7-18(6-16)10-23/h12,16-22H,5-11H2,1-4H3/t12?,16?,17?,18?,19?,20-,21-,22+,23?/m1/s1.
What are the key properties of [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate?
[(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate has a molecular weight of 438.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 91350098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).