(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one

C22H26O6 — CID 126695398

IUPAC(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
SMILESC=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26O6/c1-6-7-21-11-22(18(10-17(21)23)27-12-28-22)13(2)19(21)14-8-15(24-3)20(26-5)16(9-14)25-4/h6,8-10,13,19H,1,7,11-12H2,2-5H3/t13-,19+,21-,22+/m0/s1
InChIKeyCQNGAOQBIJRCEA-LAOAPLBVSA-N
MW386.44 g/mol
LogP3.61
Rot. Bonds6

About (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one

(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one (PubChem CID 126695398) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one.

Molecular Properties

Compound Name(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
PubChem CID126695398
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
SMILESC=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26O6/c1-6-7-21-11-22(18(10-17(21)23)27-12-28-22)13(2)19(21)14-8-15(24-3)20(26-5)16(9-14)25-4/h6,8-10,13,19H,1,7,11-12H2,2-5H3/t13-,19+,21-,22+/m0/s1
InChIKeyCQNGAOQBIJRCEA-LAOAPLBVSA-N
XLogP3.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The IUPAC name of (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one (CID 126695398) is (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one.
What is the SMILES notation for (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The canonical SMILES for (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one is C=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The InChIKey is CQNGAOQBIJRCEA-LAOAPLBVSA-N. The full InChI is InChI=1S/C22H26O6/c1-6-7-21-11-22(18(10-17(21)23)27-12-28-22)13(2)19(21)14-8-15(24-3)20(26-5)16(9-14)25-4/h6,8-10,13,19H,1,7,11-12H2,2-5H3/t13-,19+,21-,22+/m0/s1.
What are the key properties of (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one has a molecular weight of 386.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one is sourced from PubChem (CID 126695398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).