[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate

C26H38O15 — CID 134972431

IUPAC[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)[C@@H]1O[C@@H](OCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H38O15/c1-11(27)31-9-15(33-12(2)28)17-19(34-13(3)29)21(35-14(4)30)23(37-17)32-10-16-18-20(39-25(5,6)38-18)22-24(36-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3/t15?,16?,17-,18-,19?,20?,21?,22?,23+,24+/m0/s1
InChIKeyAFRKUPYKDMPBJY-XBBVHUAFSA-N
MW590.58 g/mol
LogP0.48
Rot. Bonds9

About [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate

[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate (PubChem CID 134972431) has the molecular formula C26H38O15 and a molecular weight of 590.58 g/mol. Its IUPAC name is [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate
PubChem CID134972431
Molecular FormulaC26H38O15
Molecular Weight590.58 g/mol
Exact Mass590.22
IUPAC Name[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)[C@@H]1O[C@@H](OCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H38O15/c1-11(27)31-9-15(33-12(2)28)17-19(34-13(3)29)21(35-14(4)30)23(37-17)32-10-16-18-20(39-25(5,6)38-18)22-24(36-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3/t15?,16?,17-,18-,19?,20?,21?,22?,23+,24+/m0/s1
InChIKeyAFRKUPYKDMPBJY-XBBVHUAFSA-N
XLogP0.48
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate (CID 134972431) is [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate is CC(=O)OCC(OC(C)=O)[C@@H]1O[C@@H](OCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate?
The InChIKey is AFRKUPYKDMPBJY-XBBVHUAFSA-N. The full InChI is InChI=1S/C26H38O15/c1-11(27)31-9-15(33-12(2)28)17-19(34-13(3)29)21(35-14(4)30)23(37-17)32-10-16-18-20(39-25(5,6)38-18)22-24(36-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3/t15?,16?,17-,18-,19?,20?,21?,22?,23+,24+/m0/s1.
What are the key properties of [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate?
[2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate has a molecular weight of 590.58 g/mol, XLogP of 0.48, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-[(2S,5R)-3,4-diacetyloxy-5-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 134972431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).