(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one

C16H22O3 — CID 10890678

IUPAC(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one
SMILESCOCOCC[C@@]12C=CC(=O)[C@]3(C=C(C)C[C@@H]3C1)C2
InChIInChI=1S/C16H22O3/c1-12-7-13-9-15(5-6-19-11-18-2)4-3-14(17)16(13,8-12)10-15/h3-4,8,13H,5-7,9-11H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyFJHSOOPTOCTABH-VNQPRFMTSA-N
MW262.35 g/mol
LogP2.87
Rot. Bonds5

About (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one

(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one (PubChem CID 10890678) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one.

Molecular Properties

Compound Name(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one
PubChem CID10890678
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one
SMILESCOCOCC[C@@]12C=CC(=O)[C@]3(C=C(C)C[C@@H]3C1)C2
InChIInChI=1S/C16H22O3/c1-12-7-13-9-15(5-6-19-11-18-2)4-3-14(17)16(13,8-12)10-15/h3-4,8,13H,5-7,9-11H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyFJHSOOPTOCTABH-VNQPRFMTSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
CID 135045465
methyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate
CID 135053888
methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate
CID 135054542
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
CID 154720141
(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
(3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 10085739
(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one
CID 10870817

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one?
The IUPAC name of (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one (CID 10890678) is (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one.
What is the SMILES notation for (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one?
The canonical SMILES for (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one is COCOCC[C@@]12C=CC(=O)[C@]3(C=C(C)C[C@@H]3C1)C2.
What is the InChIKey of (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one?
The InChIKey is FJHSOOPTOCTABH-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H22O3/c1-12-7-13-9-15(5-6-19-11-18-2)4-3-14(17)16(13,8-12)10-15/h3-4,8,13H,5-7,9-11H2,1-2H3/t13-,15+,16-/m1/s1.
What are the key properties of (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one?
(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one has a molecular weight of 262.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one is sourced from PubChem (CID 10890678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).