[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C20H32O6 — CID 135031118

IUPAC[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OC2C[C@H](C)CC[C@H]2C(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H32O6/c1-12(2)16-7-6-13(3)10-18(16)25-20-9-8-17(24-15(5)22)19(26-20)11-23-14(4)21/h8-9,12-13,16-20H,6-7,10-11H2,1-5H3/t13-,16+,17+,18?,19?,20+/m1/s1
InChIKeyQPWNADCMIQNLGA-OEZAMFDBSA-N
MW368.47 g/mol
LogP3.24
Rot. Bonds6

About [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 135031118) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID135031118
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OC2C[C@H](C)CC[C@H]2C(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H32O6/c1-12(2)16-7-6-13(3)10-18(16)25-20-9-8-17(24-15(5)22)19(26-20)11-23-14(4)21/h8-9,12-13,16-20H,6-7,10-11H2,1-5H3/t13-,16+,17+,18?,19?,20+/m1/s1
InChIKeyQPWNADCMIQNLGA-OEZAMFDBSA-N
XLogP3.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[(3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842720
[(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134937257
2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane
CID 134942052
[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135015335
[(3S,6S)-3-acetyloxy-6-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022431
[3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164195
[3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164668
2H-Pyran, 5,6-dihydro-5-acetoxy-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 557336
2H-Pyran-2-carboxylic acid, 3,6-dihydro-6-methoxy-, [4-(1-methylethyl)cyclohexyl]methyl ester
CID 558073
2H-Pyran-2-carboxylic acid, 3,6-dihydro-6-propoxy-, 4-(1-methylethyl)cyclohexyl ester
CID 558265
2H-Pyran, 5-acetoxy-6-acetoxymethyl-5,6-dihydro-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 573847

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 135031118) is [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OC2C[C@H](C)CC[C@H]2C(C)C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is QPWNADCMIQNLGA-OEZAMFDBSA-N. The full InChI is InChI=1S/C20H32O6/c1-12(2)16-7-6-13(3)10-18(16)25-20-9-8-17(24-15(5)22)19(26-20)11-23-14(4)21/h8-9,12-13,16-20H,6-7,10-11H2,1-5H3/t13-,16+,17+,18?,19?,20+/m1/s1.
What are the key properties of [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 368.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 135031118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).