[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate

C18H28O7 — CID 163048264

IUPAC[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3CC=C(C)[C@@H]2C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H28O7/c1-8-5-6-10-15(12(8)18(10,3)4)25-17-16(23-9(2)20)14(22)13(21)11(7-19)24-17/h5,10-17,19,21-22H,6-7H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17+/m1/s1
InChIKeyRVMGGXLVAQJVDV-YIHXMNRVSA-N
MW356.42 g/mol
LogP0.36
Rot. Bonds4

About [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate (PubChem CID 163048264) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate
PubChem CID163048264
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3CC=C(C)[C@@H]2C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H28O7/c1-8-5-6-10-15(12(8)18(10,3)4)25-17-16(23-9(2)20)14(22)13(21)11(7-19)24-17/h5,10-17,19,21-22H,6-7H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17+/m1/s1
InChIKeyRVMGGXLVAQJVDV-YIHXMNRVSA-N
XLogP0.36
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Terpineol-O-glucopyranoside
CID 170151
Lemnabourside B
CID 44584037
Lemnabourside C
CID 44584038
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol
CID 21603513
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
CID 122180071
[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
CID 122180072
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate
CID 16099574
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
CID 162856668
beta-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl, tetraacetate
CID 3069346
(2R,3R,4S,5S,6R)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10734031
beta-D-Glucopyranoside, 1-methyl-1-[(1R)-4-methyl-3-cyclohexen-1-yl]ethyl
CID 21603514
Calyculaglycoside E
CID 162853464

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate (CID 163048264) is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3CC=C(C)[C@@H]2C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate?
The InChIKey is RVMGGXLVAQJVDV-YIHXMNRVSA-N. The full InChI is InChI=1S/C18H28O7/c1-8-5-6-10-15(12(8)18(10,3)4)25-17-16(23-9(2)20)14(22)13(21)11(7-19)24-17/h5,10-17,19,21-22H,6-7H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate has a molecular weight of 356.42 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 163048264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).