(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

C19H26O5 — CID 11508266

IUPAC(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
SMILESC=C[C@H]1[C@H]2C=C(C3OCC(C)(C)CO3)[C@@H]3[C@@](OC)(OC[C@@]31C)C2=O
InChIInChI=1S/C19H26O5/c1-6-13-11-7-12(16-22-8-17(2,3)9-23-16)14-18(13,4)10-24-19(14,21-5)15(11)20/h6-7,11,13-14,16H,1,8-10H2,2-5H3/t11-,13+,14+,18-,19-/m1/s1
InChIKeyLJWBWGRRABFHKY-MLOYEQCSSA-N
MW334.41 g/mol
LogP2.32
Rot. Bonds3

About (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

(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 (PubChem CID 11508266) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11508266
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(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
SMILESC=C[C@H]1[C@H]2C=C(C3OCC(C)(C)CO3)[C@@H]3[C@@](OC)(OC[C@@]31C)C2=O
InChIInChI=1S/C19H26O5/c1-6-13-11-7-12(16-22-8-17(2,3)9-23-16)14-18(13,4)10-24-19(14,21-5)15(11)20/h6-7,11,13-14,16H,1,8-10H2,2-5H3/t11-,13+,14+,18-,19-/m1/s1
InChIKeyLJWBWGRRABFHKY-MLOYEQCSSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 4867440
methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
CID 10452882
(1R,3R,6R,7R,10R)-1,3-dimethoxy-8,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10490111
(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,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10561084
(1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 10599721
methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10687569
(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10944054
(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
(1R,3R,6R,7S,10R)-3-methoxy-1,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11085045
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H]1[C@H]2C=C(C3OCC(C)(C)CO3)[C@@H]3[C@@](OC)(OC[C@@]31C)C2=O.
What is the InChIKey of (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?
The InChIKey is LJWBWGRRABFHKY-MLOYEQCSSA-N. The full InChI is InChI=1S/C19H26O5/c1-6-13-11-7-12(16-22-8-17(2,3)9-23-16)14-18(13,4)10-24-19(14,21-5)15(11)20/h6-7,11,13-14,16H,1,8-10H2,2-5H3/t11-,13+,14+,18-,19-/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 11508266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).