[(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate

C26H40O10 — CID 162816906

IUPAC[(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CC[C@H](C(C)=O)[C@@]3(O)C2)OC[C@H]1OC(C)=O
InChIInChI=1S/C26H40O10/c1-14(27)19-9-11-25(7)10-8-18(12-26(19,25)31)24(5,6)36-23-22(35-17(4)30)21(34-16(3)29)20(13-32-23)33-15(2)28/h18-23,31H,8-13H2,1-7H3/t18-,19-,20-,21+,22-,23+,25+,26+/m1/s1
InChIKeyDUOPFVPGSBUGGE-AIUFNOAXSA-N
MW512.60 g/mol
LogP2.47
Rot. Bonds7

About [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 162816906) has the molecular formula C26H40O10 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID162816906
Molecular FormulaC26H40O10
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name[(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CC[C@H](C(C)=O)[C@@]3(O)C2)OC[C@H]1OC(C)=O
InChIInChI=1S/C26H40O10/c1-14(27)19-9-11-25(7)10-8-18(12-26(19,25)31)24(5,6)36-23-22(35-17(4)30)21(34-16(3)29)20(13-32-23)33-15(2)28/h18-23,31H,8-13H2,1-7H3/t18-,19-,20-,21+,22-,23+,25+,26+/m1/s1
InChIKeyDUOPFVPGSBUGGE-AIUFNOAXSA-N
XLogP2.47
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate with MolForge

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Related Compounds

[4,5-diacetyloxy-6-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]oxan-3-yl] acetate
CID 162816919
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate
CID 14138824
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 23649685
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate (CID 162816906) is [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CC[C@H](C(C)=O)[C@@]3(O)C2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is DUOPFVPGSBUGGE-AIUFNOAXSA-N. The full InChI is InChI=1S/C26H40O10/c1-14(27)19-9-11-25(7)10-8-18(12-26(19,25)31)24(5,6)36-23-22(35-17(4)30)21(34-16(3)29)20(13-32-23)33-15(2)28/h18-23,31H,8-13H2,1-7H3/t18-,19-,20-,21+,22-,23+,25+,26+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 512.60 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 162816906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).