[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C24H33NO8 — CID 11784512

IUPAC[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESC=CCCCO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(C)=O)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO8/c1-5-6-10-13-28-22-19(25-23(27)29-14-17-11-8-7-9-12-17)21(31-16(2)26)20-18(32-22)15-30-24(3,4)33-20/h5,7-9,11-12,18-22H,1,6,10,13-15H2,2-4H3,(H,25,27)/t18-,19+,20-,21-,22-/m1/s1
InChIKeyIUFOJJGGIXMJHS-PVIWCNJMSA-N
MW463.53 g/mol
LogP3.07
Rot. Bonds9

About [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 11784512) has the molecular formula C24H33NO8 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID11784512
Molecular FormulaC24H33NO8
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESC=CCCCO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(C)=O)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO8/c1-5-6-10-13-28-22-19(25-23(27)29-14-17-11-8-7-9-12-17)21(31-16(2)26)20-18(32-22)15-30-24(3,4)33-20/h5,7-9,11-12,18-22H,1,6,10,13-15H2,2-4H3,(H,25,27)/t18-,19+,20-,21-,22-/m1/s1
InChIKeyIUFOJJGGIXMJHS-PVIWCNJMSA-N
XLogP3.07
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate
CID 11407582
[2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134998157
[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate
CID 159342137
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 101146005
[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114798
[(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 170924028
[(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160938513
(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
CID 58627400
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 11784512) is [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is C=CCCCO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(C)=O)[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is IUFOJJGGIXMJHS-PVIWCNJMSA-N. The full InChI is InChI=1S/C24H33NO8/c1-5-6-10-13-28-22-19(25-23(27)29-14-17-11-8-7-9-12-17)21(31-16(2)26)20-18(32-22)15-30-24(3,4)33-20/h5,7-9,11-12,18-22H,1,6,10,13-15H2,2-4H3,(H,25,27)/t18-,19+,20-,21-,22-/m1/s1.
What are the key properties of [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 463.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 11784512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).