(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine

C35H42O6 — CID 122385504

IUPAC(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine
SMILESC=C1O[C@H]2C[C@@H](OCc3ccccc3)[C@H](CCCOCc3ccccc3)O[C@@H]2CC[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C35H42O6/c1-26-31(38-25-29-15-17-30(36-2)18-16-29)19-20-33-35(40-26)22-34(39-24-28-12-7-4-8-13-28)32(41-33)14-9-21-37-23-27-10-5-3-6-11-27/h3-8,10-13,15-18,31-35H,1,9,14,19-25H2,2H3/t31-,32-,33+,34+,35-/m0/s1
InChIKeyLAIYDKDIKOCXLT-NGFPHSLCSA-N
MW558.72 g/mol
LogP7.01
Rot. Bonds13

About (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine

(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine (PubChem CID 122385504) has the molecular formula C35H42O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine.

Molecular Properties

Compound Name(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine
PubChem CID122385504
Molecular FormulaC35H42O6
Molecular Weight558.72 g/mol
Exact Mass558.30
IUPAC Name(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine
SMILESC=C1O[C@H]2C[C@@H](OCc3ccccc3)[C@H](CCCOCc3ccccc3)O[C@@H]2CC[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C35H42O6/c1-26-31(38-25-29-15-17-30(36-2)18-16-29)19-20-33-35(40-26)22-34(39-24-28-12-7-4-8-13-28)32(41-33)14-9-21-37-23-27-10-5-3-6-11-27/h3-8,10-13,15-18,31-35H,1,9,14,19-25H2,2H3/t31-,32-,33+,34+,35-/m0/s1
InChIKeyLAIYDKDIKOCXLT-NGFPHSLCSA-N
XLogP7.01
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine with MolForge

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Related Compounds

1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one
CID 134940137
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane
CID 100915549
(2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol
CID 53483715
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
CID 134998605
(2S,3S,4aS,6R,7S,9aR)-6-(2-bromoprop-2-enyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
CID 102380604
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine?
The IUPAC name of (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine (CID 122385504) is (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine.
What is the SMILES notation for (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine?
The canonical SMILES for (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine is C=C1O[C@H]2C[C@@H](OCc3ccccc3)[C@H](CCCOCc3ccccc3)O[C@@H]2CC[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine?
The InChIKey is LAIYDKDIKOCXLT-NGFPHSLCSA-N. The full InChI is InChI=1S/C35H42O6/c1-26-31(38-25-29-15-17-30(36-2)18-16-29)19-20-33-35(40-26)22-34(39-24-28-12-7-4-8-13-28)32(41-33)14-9-21-37-23-27-10-5-3-6-11-27/h3-8,10-13,15-18,31-35H,1,9,14,19-25H2,2H3/t31-,32-,33+,34+,35-/m0/s1.
What are the key properties of (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine?
(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine has a molecular weight of 558.72 g/mol, XLogP of 7.01, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine is sourced from PubChem (CID 122385504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).