(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol

C16H24O3 — CID 11311604

IUPAC(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
SMILESCC1(C)CC[C@H](OCc2ccccc2)[C@](C)(O)CO1
InChIInChI=1S/C16H24O3/c1-15(2)10-9-14(16(3,17)12-19-15)18-11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyDWIHXJXYPIWPEQ-GOEBONIOSA-N
MW264.36 g/mol
LogP2.91
Rot. Bonds3

About (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol

(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol (PubChem CID 11311604) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol.

Molecular Properties

Compound Name(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
PubChem CID11311604
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
SMILESCC1(C)CC[C@H](OCc2ccccc2)[C@](C)(O)CO1
InChIInChI=1S/C16H24O3/c1-15(2)10-9-14(16(3,17)12-19-15)18-11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyDWIHXJXYPIWPEQ-GOEBONIOSA-N
XLogP2.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane
CID 67906969
(3S,4R,5R,6R)-4-ethenyl-5-methoxy-6-phenylmethoxy-1-oxaspiro[2.5]octan-4-ol
CID 10401963
(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 10543686
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol
CID 141490840
1-(aminomethyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 69471607
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol?
The IUPAC name of (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol (CID 11311604) is (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol.
What is the SMILES notation for (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol?
The canonical SMILES for (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol is CC1(C)CC[C@H](OCc2ccccc2)[C@](C)(O)CO1.
What is the InChIKey of (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol?
The InChIKey is DWIHXJXYPIWPEQ-GOEBONIOSA-N. The full InChI is InChI=1S/C16H24O3/c1-15(2)10-9-14(16(3,17)12-19-15)18-11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol?
(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol has a molecular weight of 264.36 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 (3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol is sourced from PubChem (CID 11311604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).