3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one

C33H42O5 — CID 159124884

IUPAC3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one
SMILESC=C1CC2CCC(C1)C2OCOCc1ccccc1.O=C1CC2CCC(C1)C2OCOCc1ccccc1
InChIInChI=1S/C17H22O2.C16H20O3/c1-13-9-15-7-8-16(10-13)17(15)19-12-18-11-14-5-3-2-4-6-14;17-15-8-13-6-7-14(9-15)16(13)19-11-18-10-12-4-2-1-3-5-12/h2-6,15-17H,1,7-12H2;1-5,13-14,16H,6-11H2
InChIKeyKGDQMOJJZJGIPE-UHFFFAOYSA-N
MW518.69 g/mol
LogP6.86
Rot. Bonds10

About 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one

3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one (PubChem CID 159124884) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one
PubChem CID159124884
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one
SMILESC=C1CC2CCC(C1)C2OCOCc1ccccc1.O=C1CC2CCC(C1)C2OCOCc1ccccc1
InChIInChI=1S/C17H22O2.C16H20O3/c1-13-9-15-7-8-16(10-13)17(15)19-12-18-11-14-5-3-2-4-6-14;17-15-8-13-6-7-14(9-15)16(13)19-11-18-10-12-4-2-1-3-5-12/h2-6,15-17H,1,7-12H2;1-5,13-14,16H,6-11H2
InChIKeyKGDQMOJJZJGIPE-UHFFFAOYSA-N
XLogP6.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22828466
dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
CID 10418838
3-(phenylmethoxymethoxy)azetidine
CID 106938173
(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22858624
(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254450
(4-methylidene-2-phenylmethoxycyclohexyl)oxymethylbenzene
CID 91579429
3-[(Z)-4-phenylmethoxybut-3-enyl]cyclobutan-1-one
CID 143485554
(4S)-4-phenylmethoxycycloheptan-1-one
CID 124560825
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 123315734

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one?
The IUPAC name of 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one (CID 159124884) is 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one?
The canonical SMILES for 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one is C=C1CC2CCC(C1)C2OCOCc1ccccc1.O=C1CC2CCC(C1)C2OCOCc1ccccc1.
What is the InChIKey of 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one?
The InChIKey is KGDQMOJJZJGIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2.C16H20O3/c1-13-9-15-7-8-16(10-13)17(15)19-12-18-11-14-5-3-2-4-6-14;17-15-8-13-6-7-14(9-15)16(13)19-11-18-10-12-4-2-1-3-5-12/h2-6,15-17H,1,7-12H2;1-5,13-14,16H,6-11H2.
What are the key properties of 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one?
3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one has a molecular weight of 518.69 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-8-(phenylmethoxymethoxy)bicyclo[3.2.1]octane;8-(phenylmethoxymethoxy)bicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 159124884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).