4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol

C17H24O3 — CID 141490840

IUPAC4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol
SMILESCC1(C)OC2CC1CC(OCc1ccccc1)C2(C)O
InChIInChI=1S/C17H24O3/c1-16(2)13-9-14(17(3,18)15(10-13)20-16)19-11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3
InChIKeyCKSCSTPCRZOZPJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.91
Rot. Bonds3

About 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol

4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol (PubChem CID 141490840) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol
PubChem CID141490840
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol
SMILESCC1(C)OC2CC1CC(OCc1ccccc1)C2(C)O
InChIInChI=1S/C17H24O3/c1-16(2)13-9-14(17(3,18)15(10-13)20-16)19-11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3
InChIKeyCKSCSTPCRZOZPJ-UHFFFAOYSA-N
XLogP2.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,7,7-trimethyl-3-[(2-methylphenyl)methoxy]-6-oxabicyclo[3.2.1]octan-4-ol
CID 141490838
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
CID 11311604
N-ethyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-amine
CID 66358982
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(2S,4S)-5,5-bis(hydroxymethyl)-2-methoxy-3-methyl-4-phenylmethoxyoxolan-3-ol
CID 155013546
1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
CID 15515435

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol (CID 141490840) is 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol is CC1(C)OC2CC1CC(OCc1ccccc1)C2(C)O.
What is the InChIKey of 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol?
The InChIKey is CKSCSTPCRZOZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2)13-9-14(17(3,18)15(10-13)20-16)19-11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol?
4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol has a molecular weight of 276.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 141490840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).