[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate

C17H26O8 — CID 11824476

IUPAC[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
SMILESC=C(C)C[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H26O8/c1-9(2)7-13-15(23-11(4)19)16(24-12(5)20)14(8-22-10(3)18)25-17(13)21-6/h13-17H,1,7-8H2,2-6H3/t13-,14+,15+,16+,17-/m0/s1
InChIKeyNLMHLJYUWIOAFT-UTSKFRMZSA-N
MW358.39 g/mol
LogP1.37
Rot. Bonds7

About [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate (PubChem CID 11824476) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
PubChem CID11824476
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
SMILESC=C(C)C[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H26O8/c1-9(2)7-13-15(23-11(4)19)16(24-12(5)20)14(8-22-10(3)18)25-17(13)21-6/h13-17H,1,7-8H2,2-6H3/t13-,14+,15+,16+,17-/m0/s1
InChIKeyNLMHLJYUWIOAFT-UTSKFRMZSA-N
XLogP1.37
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate
CID 163090510
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl]methyl acetate
CID 11439341
(4,5-Diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate
CID 72962004
[(2R,3S,4R,5S,6S)-3-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(2-methylprop-2-enyl)oxan-4-yl] acetate
CID 134882109
[(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
CID 135012828
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate
CID 101424470
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate
CID 101424471
(3,4,5-Triacetyloxy-6-undec-10-enoxyoxan-2-yl)methyl acetate
CID 14209065
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
CID 14209066
[9-(5-Methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
CID 20539893
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 44544535
[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
CID 58030352

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate (CID 11824476) is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate is C=C(C)C[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?
The InChIKey is NLMHLJYUWIOAFT-UTSKFRMZSA-N. The full InChI is InChI=1S/C17H26O8/c1-9(2)7-13-15(23-11(4)19)16(24-12(5)20)14(8-22-10(3)18)25-17(13)21-6/h13-17H,1,7-8H2,2-6H3/t13-,14+,15+,16+,17-/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate has a molecular weight of 358.39 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11824476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).