(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

C18H24O5 — CID 11088495

IUPAC(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
SMILESC=C[C@@H]1[C@H]2CO[C@@]3(OC)C(=O)[C@@H]1C=C(C1OCC(C)(C)CO1)[C@@H]23
InChIInChI=1S/C18H24O5/c1-5-10-11-6-12(16-21-8-17(2,3)9-22-16)14-13(10)7-23-18(14,20-4)15(11)19/h5-6,10-11,13-14,16H,1,7-9H2,2-4H3/t10-,11+,13+,14-,18+/m0/s1
InChIKeyHKLNZPNGMQNPRE-NIHMOXFXSA-N
MW320.39 g/mol
LogP1.93
Rot. Bonds3

About (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

(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 (PubChem CID 11088495) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11088495
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(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
SMILESC=C[C@@H]1[C@H]2CO[C@@]3(OC)C(=O)[C@@H]1C=C(C1OCC(C)(C)CO1)[C@@H]23
InChIInChI=1S/C18H24O5/c1-5-10-11-6-12(16-21-8-17(2,3)9-22-16)14-13(10)7-23-18(14,20-4)15(11)19/h5-6,10-11,13-14,16H,1,7-9H2,2-4H3/t10-,11+,13+,14-,18+/m0/s1
InChIKeyHKLNZPNGMQNPRE-NIHMOXFXSA-N
XLogP1.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
(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
(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
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
methyl (1S,3R,6R,7R,10R)-10-ethenyl-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 10801541
(1S,3R,6R,7R,10R)-10-ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10846571
methyl (1S,3R,6R,7R,10R)-3-methoxy-2-oxo-10-[(E)-prop-1-enyl]-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 11011315
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1[C@H]2CO[C@@]3(OC)C(=O)[C@@H]1C=C(C1OCC(C)(C)CO1)[C@@H]23.
What is the InChIKey of (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?
The InChIKey is HKLNZPNGMQNPRE-NIHMOXFXSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-10-11-6-12(16-21-8-17(2,3)9-22-16)14-13(10)7-23-18(14,20-4)15(11)19/h5-6,10-11,13-14,16H,1,7-9H2,2-4H3/t10-,11+,13+,14-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11088495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).