(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C19H26O5 — CID 11099700

IUPAC(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C3OCC(C)(C)CO3)[C@H]1[C@H]1CC=C[C@H]12
InChIInChI=1S/C19H26O5/c1-18(2)9-23-17(24-10-18)14-8-13-11-6-5-7-12(11)15(14)19(21-3,22-4)16(13)20/h5-6,8,11-13,15,17H,7,9-10H2,1-4H3/t11-,12+,13-,15-/m1/s1
InChIKeyQFVGTUWOWWDXAH-QVHKTLOISA-N
MW334.41 g/mol
LogP2.32
Rot. Bonds3

About (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 11099700) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID11099700
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C3OCC(C)(C)CO3)[C@H]1[C@H]1CC=C[C@H]12
InChIInChI=1S/C19H26O5/c1-18(2)9-23-17(24-10-18)14-8-13-11-6-5-7-12(11)15(14)19(21-3,22-4)16(13)20/h5-6,8,11-13,15,17H,7,9-10H2,1-4H3/t11-,12+,13-,15-/m1/s1
InChIKeyQFVGTUWOWWDXAH-QVHKTLOISA-N
XLogP2.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 101247679
(1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 101247687
5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 4867440
(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 10494147
(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10923764
(1S,2S,6S,7R)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
CID 11078677
(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-10-ethenyl-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11088495
(1R,3R,6R,7R,10S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-10-ethenyl-3-methoxy-6-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11508266
ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate
CID 11654026
10-(5,5-Dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
CID 85390810
(1R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 100915087
(1R,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101196015

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 11099700) is (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is COC1(OC)C(=O)[C@@H]2C=C(C3OCC(C)(C)CO3)[C@H]1[C@H]1CC=C[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is QFVGTUWOWWDXAH-QVHKTLOISA-N. The full InChI is InChI=1S/C19H26O5/c1-18(2)9-23-17(24-10-18)14-8-13-11-6-5-7-12(11)15(14)19(21-3,22-4)16(13)20/h5-6,8,11-13,15,17H,7,9-10H2,1-4H3/t11-,12+,13-,15-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 334.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 11099700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).