(2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane

C16H22O4 — CID 70383436

IUPAC(2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCC[C@@H]1OC2OC1[C@@H](OCc1ccccc1)C[C@H]2OC
InChIInChI=1S/C16H22O4/c1-3-12-15-13(9-14(17-2)16(19-12)20-15)18-10-11-7-5-4-6-8-11/h4-8,12-16H,3,9-10H2,1-2H3/t12-,13-,14+,15?,16?/m0/s1
InChIKeyNYKAOKMWEBRMSM-QJUBBFGZSA-N
MW278.35 g/mol
LogP2.51
Rot. Bonds5

About (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane

(2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 70383436) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID70383436
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCC[C@@H]1OC2OC1[C@@H](OCc1ccccc1)C[C@H]2OC
InChIInChI=1S/C16H22O4/c1-3-12-15-13(9-14(17-2)16(19-12)20-15)18-10-11-7-5-4-6-8-11/h4-8,12-16H,3,9-10H2,1-2H3/t12-,13-,14+,15?,16?/m0/s1
InChIKeyNYKAOKMWEBRMSM-QJUBBFGZSA-N
XLogP2.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1R,2S,4R,5R,7S)-4-methoxy-7-methyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851120
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 14850336
(1S,2S,4R,7R)-2-[(2-chlorophenyl)methoxy]-7-(fluoromethyl)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384056
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane
CID 10917646
(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane
CID 70592950
(2S,3R,5S,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxane
CID 14133730
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane
CID 177447202
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550

Frequently Asked Questions

What is the IUPAC name of (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane (CID 70383436) is (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane is CC[C@@H]1OC2OC1[C@@H](OCc1ccccc1)C[C@H]2OC.
What is the InChIKey of (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is NYKAOKMWEBRMSM-QJUBBFGZSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-12-15-13(9-14(17-2)16(19-12)20-15)18-10-11-7-5-4-6-8-11/h4-8,12-16H,3,9-10H2,1-2H3/t12-,13-,14+,15?,16?/m0/s1.
What are the key properties of (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
(2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 278.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,7S)-7-ethyl-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 70383436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).