benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate

C24H29NO8 — CID 154726109

IUPACbenzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate
SMILESO=C(NCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O)OCc1ccccc1
InChIInChI=1S/C24H29NO8/c26-19-20(27)23(29-13-7-12-25-24(28)31-14-16-8-3-1-4-9-16)32-18-15-30-22(33-21(18)19)17-10-5-2-6-11-17/h1-6,8-11,18-23,26-27H,7,12-15H2,(H,25,28)/t18-,19-,20-,21+,22?,23-/m1/s1
InChIKeyMLQKCVQDVWDTJQ-TUAMIGMJSA-N
MW459.50 g/mol
LogP1.88
Rot. Bonds8

About benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate

benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate (PubChem CID 154726109) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate
PubChem CID154726109
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Namebenzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate
SMILESO=C(NCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O)OCc1ccccc1
InChIInChI=1S/C24H29NO8/c26-19-20(27)23(29-13-7-12-25-24(28)31-14-16-8-3-1-4-9-16)32-18-15-30-22(33-21(18)19)17-10-5-2-6-11-17/h1-6,8-11,18-23,26-27H,7,12-15H2,(H,25,28)/t18-,19-,20-,21+,22?,23-/m1/s1
InChIKeyMLQKCVQDVWDTJQ-TUAMIGMJSA-N
XLogP1.88
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate with MolForge

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Related Compounds

benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate
CID 10627015
2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethylcarbamic acid
CID 118005593
benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 58966162
benzyl N-[5-[(2R,4S,5R)-5-[(2S,4R,5S)-5-[[(6R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 89333149
benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate
CID 162407514
(4aR,7R,8R,8aR)-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 91030531
tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 130466606
(2R,4aR,6S,7S,8R,8aS)-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10745581
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(nitromethyl)oxan-2-yl]oxypentyl]carbamate
CID 130466616
6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate?
The IUPAC name of benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate (CID 154726109) is benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate is O=C(NCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate?
The InChIKey is MLQKCVQDVWDTJQ-TUAMIGMJSA-N. The full InChI is InChI=1S/C24H29NO8/c26-19-20(27)23(29-13-7-12-25-24(28)31-14-16-8-3-1-4-9-16)32-18-15-30-22(33-21(18)19)17-10-5-2-6-11-17/h1-6,8-11,18-23,26-27H,7,12-15H2,(H,25,28)/t18-,19-,20-,21+,22?,23-/m1/s1.
What are the key properties of benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate?
benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate has a molecular weight of 459.50 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate is sourced from PubChem (CID 154726109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).