(3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate

C11H18O5 — CID 10799464

IUPAC(3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate
SMILESCC(=O)OC1CCC(C)(C)C2OOOC12C
InChIInChI=1S/C11H18O5/c1-7(12)13-8-5-6-10(2,3)9-11(8,4)15-16-14-9/h8-9H,5-6H2,1-4H3
InChIKeyGYMXAKLFMBDULJ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.76
Rot. Bonds1

About (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate

(3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate (PubChem CID 10799464) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate.

Molecular Properties

Compound Name(3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate
PubChem CID10799464
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate
SMILESCC(=O)OC1CCC(C)(C)C2OOOC12C
InChIInChI=1S/C11H18O5/c1-7(12)13-8-5-6-10(2,3)9-11(8,4)15-16-14-9/h8-9H,5-6H2,1-4H3
InChIKeyGYMXAKLFMBDULJ-UHFFFAOYSA-N
XLogP1.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
(7-acetyloxy-5-thia-10,11-diazadispiro[3.1.36.24]undecan-3-yl) acetate
CID 121002233
[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
CID 54145227
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,5aS,9R,9aS,9bS)-1-acetyloxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate
CID 162946086
[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 146160081
[(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 91895304
[(2R,4R,8R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166640167
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267

Frequently Asked Questions

What is the IUPAC name of (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate?
The IUPAC name of (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate (CID 10799464) is (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate.
What is the SMILES notation for (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate?
The canonical SMILES for (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate is CC(=O)OC1CCC(C)(C)C2OOOC12C.
What is the InChIKey of (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate?
The InChIKey is GYMXAKLFMBDULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-7(12)13-8-5-6-10(2,3)9-11(8,4)15-16-14-9/h8-9H,5-6H2,1-4H3.
What are the key properties of (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate?
(3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate has a molecular weight of 230.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,7,7-trimethyl-4,5,6,7a-tetrahydrobenzotrioxol-4-yl) acetate is sourced from PubChem (CID 10799464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).