(1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one

C17H24O6 — CID 100946158

IUPAC(1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOC1(C)C[C@H]2[C@H]3C=C(C(C)=O)[C@H](C(OC)(OC)C3=O)[C@@]2(C)O1
InChIInChI=1S/C17H24O6/c1-9(18)10-7-11-12-8-15(2,20-4)23-16(12,3)13(10)17(21-5,22-6)14(11)19/h7,11-13H,8H2,1-6H3/t11-,12+,13+,15?,16+/m1/s1
InChIKeyGAIPAYKVZQEBSD-XQZHBGCKSA-N
MW324.37 g/mol
LogP1.48
Rot. Bonds4

About (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one

(1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one (PubChem CID 100946158) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one.

Molecular Properties

Compound Name(1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one
PubChem CID100946158
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOC1(C)C[C@H]2[C@H]3C=C(C(C)=O)[C@H](C(OC)(OC)C3=O)[C@@]2(C)O1
InChIInChI=1S/C17H24O6/c1-9(18)10-7-11-12-8-15(2,20-4)23-16(12,3)13(10)17(21-5,22-6)14(11)19/h7,11-13H,8H2,1-6H3/t11-,12+,13+,15?,16+/m1/s1
InChIKeyGAIPAYKVZQEBSD-XQZHBGCKSA-N
XLogP1.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one with MolForge

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Related Compounds

methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
CID 15425726
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15418708
methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 11141116
(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425725
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
CID 11336304
(1R,2R,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,9,9-trimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one
CID 101250256
(1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one
CID 11333403
(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 101086296
9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
CID 100969480
methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate
CID 100946159

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one?
The IUPAC name of (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one (CID 100946158) is (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one.
What is the SMILES notation for (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one?
The canonical SMILES for (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one is COC1(C)C[C@H]2[C@H]3C=C(C(C)=O)[C@H](C(OC)(OC)C3=O)[C@@]2(C)O1.
What is the InChIKey of (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one?
The InChIKey is GAIPAYKVZQEBSD-XQZHBGCKSA-N. The full InChI is InChI=1S/C17H24O6/c1-9(18)10-7-11-12-8-15(2,20-4)23-16(12,3)13(10)17(21-5,22-6)14(11)19/h7,11-13H,8H2,1-6H3/t11-,12+,13+,15?,16+/m1/s1.
What are the key properties of (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one?
(1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one has a molecular weight of 324.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one is sourced from PubChem (CID 100946158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).