[(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C22H32O6 — CID 70912018

IUPAC[(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC([C@@H]2C=C(C(C)C)C(O)=C(C(C)C)C2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O6/c1-12(2)17-9-16(10-18(13(3)4)22(17)25)19-7-8-20(27-15(6)24)21(28-19)11-26-14(5)23/h7-9,12-13,16,19-21,25H,10-11H2,1-6H3/t16-,19?,20+,21?/m1/s1
InChIKeyFPTVTOZBAFBFIJ-ZEXAPNKDSA-N
MW392.49 g/mol
LogP3.88
Rot. Bonds6

About [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 70912018) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID70912018
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC([C@@H]2C=C(C(C)C)C(O)=C(C(C)C)C2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O6/c1-12(2)17-9-16(10-18(13(3)4)22(17)25)19-7-8-20(27-15(6)24)21(28-19)11-26-14(5)23/h7-9,12-13,16,19-21,25H,10-11H2,1-6H3/t16-,19?,20+,21?/m1/s1
InChIKeyFPTVTOZBAFBFIJ-ZEXAPNKDSA-N
XLogP3.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-acetyloxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 118052431
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10991085
[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101196752
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 70912018) is [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC([C@@H]2C=C(C(C)C)C(O)=C(C(C)C)C2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FPTVTOZBAFBFIJ-ZEXAPNKDSA-N. The full InChI is InChI=1S/C22H32O6/c1-12(2)17-9-16(10-18(13(3)4)22(17)25)19-7-8-20(27-15(6)24)21(28-19)11-26-14(5)23/h7-9,12-13,16,19-21,25H,10-11H2,1-6H3/t16-,19?,20+,21?/m1/s1.
What are the key properties of [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 392.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetyloxy-6-[(1S)-4-hydroxy-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 70912018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).