(2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]

C31H36O4 — CID 90441634

IUPAC(2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]
SMILESCC[C@H]1O[C@@]2(CCc3cc(OCc4ccccc4)ccc3O2)[C@@H](OCc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H36O4/c1-4-28-22(2)23(3)30(33-21-25-13-9-6-10-14-25)31(34-28)18-17-26-19-27(15-16-29(26)35-31)32-20-24-11-7-5-8-12-24/h5-16,19,22-23,28,30H,4,17-18,20-21H2,1-3H3/t22-,23-,28+,30-,31+/m0/s1
InChIKeyFHMUEFPJQZZEDO-RBIOWLSWSA-N
MW472.63 g/mol
LogP6.95
Rot. Bonds7

About (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]

(2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane] (PubChem CID 90441634) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane].

Molecular Properties

Compound Name(2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]
PubChem CID90441634
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name(2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]
SMILESCC[C@H]1O[C@@]2(CCc3cc(OCc4ccccc4)ccc3O2)[C@@H](OCc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H36O4/c1-4-28-22(2)23(3)30(33-21-25-13-9-6-10-14-25)31(34-28)18-17-26-19-27(15-16-29(26)35-31)32-20-24-11-7-5-8-12-24/h5-16,19,22-23,28,30H,4,17-18,20-21H2,1-3H3/t22-,23-,28+,30-,31+/m0/s1
InChIKeyFHMUEFPJQZZEDO-RBIOWLSWSA-N
XLogP6.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane] with MolForge

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Related Compounds

(2R)-6-methoxy-2-phenylmethoxy-3,4-dihydro-2H-chromene
CID 164682445
(2R)-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 142956928
[(2R,3R,4S,5R,6R)-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-(4-phenylmethoxyphenyl)methanone
CID 58133498
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
N-[2-[6-[(4-chlorophenyl)methoxy]-2-ethyl-3,4-dihydrochromen-2-yl]ethyl]cyclobutanamine
CID 143841724
5-phenylmethoxy-3H-1-benzofuran-2-one
CID 50887902
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
2-methyl-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 166452154
(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145787
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium
CID 76846919

Frequently Asked Questions

What is the IUPAC name of (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]?
The IUPAC name of (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane] (CID 90441634) is (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane].
What is the SMILES notation for (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]?
The canonical SMILES for (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane] is CC[C@H]1O[C@@]2(CCc3cc(OCc4ccccc4)ccc3O2)[C@@H](OCc2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]?
The InChIKey is FHMUEFPJQZZEDO-RBIOWLSWSA-N. The full InChI is InChI=1S/C31H36O4/c1-4-28-22(2)23(3)30(33-21-25-13-9-6-10-14-25)31(34-28)18-17-26-19-27(15-16-29(26)35-31)32-20-24-11-7-5-8-12-24/h5-16,19,22-23,28,30H,4,17-18,20-21H2,1-3H3/t22-,23-,28+,30-,31+/m0/s1.
What are the key properties of (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane]?
(2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane] has a molecular weight of 472.63 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'S,4'S,5'S,6'R)-6'-ethyl-4',5'-dimethyl-3',6-bis(phenylmethoxy)spiro[3,4-dihydrochromene-2,2'-oxane] is sourced from PubChem (CID 90441634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).