[(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate

C19H26O7 — CID 23260056

IUPAC[(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@H](C)C(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](OC(C)=O)[C@H]3C
InChIInChI=1S/C19H26O7/c1-10-14(22)6-18-8-16(23)26-19(18,17(10,5)9-24-12(3)20)7-15(11(18)2)25-13(4)21/h10-11,15H,6-9H2,1-5H3/t10-,11-,15-,17-,18-,19-/m1/s1
InChIKeyNZENUGYUUHOZGX-CZFSCGMASA-N
MW366.41 g/mol
LogP1.81
Rot. Bonds3

About [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate

[(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate (PubChem CID 23260056) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate
PubChem CID23260056
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@H](C)C(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](OC(C)=O)[C@H]3C
InChIInChI=1S/C19H26O7/c1-10-14(22)6-18-8-16(23)26-19(18,17(10,5)9-24-12(3)20)7-15(11(18)2)25-13(4)21/h10-11,15H,6-9H2,1-5H3/t10-,11-,15-,17-,18-,19-/m1/s1
InChIKeyNZENUGYUUHOZGX-CZFSCGMASA-N
XLogP1.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate?
The IUPAC name of [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate (CID 23260056) is [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate is CC(=O)OC[C@]1(C)[C@H](C)C(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](OC(C)=O)[C@H]3C.
What is the InChIKey of [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate?
The InChIKey is NZENUGYUUHOZGX-CZFSCGMASA-N. The full InChI is InChI=1S/C19H26O7/c1-10-14(22)6-18-8-16(23)26-19(18,17(10,5)9-24-12(3)20)7-15(11(18)2)25-13(4)21/h10-11,15H,6-9H2,1-5H3/t10-,11-,15-,17-,18-,19-/m1/s1.
What are the key properties of [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate?
[(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate has a molecular weight of 366.41 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6S,10S,11R)-11-acetyloxy-4,5,10-trimethyl-3,8-dioxo-7-oxatricyclo[4.3.3.01,6]dodecan-5-yl]methyl acetate is sourced from PubChem (CID 23260056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).