[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate

C20H32O8 — CID 102511853

IUPAC[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)O[C@@H]2CC[C@@H]1OC(C)=O
InChIInChI=1S/C20H32O8/c1-12(21)24-11-16-15(25-13(2)22)7-8-18-20(6,27-16)10-9-17(26-14(3)23)19(4,5)28-18/h15-18H,7-11H2,1-6H3/t15-,16+,17+,18+,20-/m0/s1
InChIKeyKNNBVNQQOCTUTB-ZIVNCQHPSA-N
MW400.47 g/mol
LogP2.31
Rot. Bonds4

About [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate

[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate (PubChem CID 102511853) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
PubChem CID102511853
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)O[C@@H]2CC[C@@H]1OC(C)=O
InChIInChI=1S/C20H32O8/c1-12(21)24-11-16-15(25-13(2)22)7-8-18-20(6,27-16)10-9-17(26-14(3)23)19(4,5)28-18/h15-18H,7-11H2,1-6H3/t15-,16+,17+,18+,20-/m0/s1
InChIKeyKNNBVNQQOCTUTB-ZIVNCQHPSA-N
XLogP2.31
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
CID 101085318
[(1S,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511861
[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
CID 134865621
[(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate
CID 135068806
[2,3,4,5,6,7,8-Heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate
CID 14540190
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate
CID 56616718
(4,6,7,9-Tetraacetyloxy-5-propyldecan-2-yl) acetate
CID 57648832
[(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate
CID 58940381
[6,7,8-Triacetyloxy-2,2,4-trimethyl-3-(2-methylpropanoyloxy)octyl] 2-methylpropanoate
CID 88026786
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate
CID 90296897
(5,6-Diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate
CID 90821702
[2,3-Diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate
CID 91294861

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate?
The IUPAC name of [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate (CID 102511853) is [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate?
The canonical SMILES for [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)O[C@@H]2CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate?
The InChIKey is KNNBVNQQOCTUTB-ZIVNCQHPSA-N. The full InChI is InChI=1S/C20H32O8/c1-12(21)24-11-16-15(25-13(2)22)7-8-18-20(6,27-16)10-9-17(26-14(3)23)19(4,5)28-18/h15-18H,7-11H2,1-6H3/t15-,16+,17+,18+,20-/m0/s1.
What are the key properties of [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate?
[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate has a molecular weight of 400.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate is sourced from PubChem (CID 102511853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).