(4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]

C35H42O9 — CID 138981391

IUPAC(4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]
SMILESCO[C@@H]1C[C@H]2OCO[C@@]3(C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C(COCc4ccccc4)O3)O[C@@H]2C(C)O1
InChIInChI=1S/C35H42O9/c1-25-33-29(18-32(36-2)42-25)40-24-41-35(44-33)19-30(38-21-27-14-8-4-9-15-27)34(39-22-28-16-10-5-11-17-28)31(43-35)23-37-20-26-12-6-3-7-13-26/h3-17,25,29-34H,18-24H2,1-2H3/t25?,29-,30-,31?,32+,33-,34+,35-/m1/s1
InChIKeyBWLAJCUICLDFRQ-UUOCXDEUSA-N
MW606.71 g/mol
LogP5.36
Rot. Bonds11

About (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]

(4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane] (PubChem CID 138981391) has the molecular formula C35H42O9 and a molecular weight of 606.71 g/mol. Its IUPAC name is (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane].

Molecular Properties

Compound Name(4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]
PubChem CID138981391
Molecular FormulaC35H42O9
Molecular Weight606.71 g/mol
Exact Mass606.28
IUPAC Name(4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]
SMILESCO[C@@H]1C[C@H]2OCO[C@@]3(C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C(COCc4ccccc4)O3)O[C@@H]2C(C)O1
InChIInChI=1S/C35H42O9/c1-25-33-29(18-32(36-2)42-25)40-24-41-35(44-33)19-30(38-21-27-14-8-4-9-15-27)34(39-22-28-16-10-5-11-17-28)31(43-35)23-37-20-26-12-6-3-7-13-26/h3-17,25,29-34H,18-24H2,1-2H3/t25?,29-,30-,31?,32+,33-,34+,35-/m1/s1
InChIKeyBWLAJCUICLDFRQ-UUOCXDEUSA-N
XLogP5.36
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane] with MolForge

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Related Compounds

(4aR,8S,8aR)-6-methoxy-4',5',7,8-tetrakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]
CID 134847324
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(2R,4S,5S,6R)-3-deuterio-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10456375
2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 102215626
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653

Frequently Asked Questions

What is the IUPAC name of (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]?
The IUPAC name of (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane] (CID 138981391) is (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane].
What is the SMILES notation for (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]?
The canonical SMILES for (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane] is CO[C@@H]1C[C@H]2OCO[C@@]3(C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C(COCc4ccccc4)O3)O[C@@H]2C(C)O1.
What is the InChIKey of (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]?
The InChIKey is BWLAJCUICLDFRQ-UUOCXDEUSA-N. The full InChI is InChI=1S/C35H42O9/c1-25-33-29(18-32(36-2)42-25)40-24-41-35(44-33)19-30(38-21-27-14-8-4-9-15-27)34(39-22-28-16-10-5-11-17-28)31(43-35)23-37-20-26-12-6-3-7-13-26/h3-17,25,29-34H,18-24H2,1-2H3/t25?,29-,30-,31?,32+,33-,34+,35-/m1/s1.
What are the key properties of (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]?
(4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane] has a molecular weight of 606.71 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'R,5'S,5aR,8S,9aR)-8-methoxy-6-methyl-4',5'-bis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane] is sourced from PubChem (CID 138981391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).