N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide

C23H39NO10 — CID 78074212

IUPACN-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide
SMILESC=C1CC(C)OC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CO)C(C)(C)C3OC)C1
InChIInChI=1S/C23H39NO10/c1-12-7-13(2)34-23(9-12,30-6)18(27)20(28)24-21-17-16(31-11-32-21)19(29-5)22(3,4)15(33-17)8-14(26)10-25/h13-19,21,25-27H,1,7-11H2,2-6H3,(H,24,28)
InChIKeyPCTIUGATRZBBMR-UHFFFAOYSA-N
MW489.56 g/mol
LogP-0.19
Rot. Bonds8

About N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide

N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide (PubChem CID 78074212) has the molecular formula C23H39NO10 and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide.

Molecular Properties

Compound NameN-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide
PubChem CID78074212
Molecular FormulaC23H39NO10
Molecular Weight489.56 g/mol
Exact Mass489.26
IUPAC NameN-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide
SMILESC=C1CC(C)OC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CO)C(C)(C)C3OC)C1
InChIInChI=1S/C23H39NO10/c1-12-7-13(2)34-23(9-12,30-6)18(27)20(28)24-21-17-16(31-11-32-21)19(29-5)22(3,4)15(33-17)8-14(26)10-25/h13-19,21,25-27H,1,7-11H2,2-6H3,(H,24,28)
InChIKeyPCTIUGATRZBBMR-UHFFFAOYSA-N
XLogP-0.19
TPSA145.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide with MolForge

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Related Compounds

methyl (5R)-6-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxyhexanoate
CID 10257500
9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid
CID 74380661
(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 177497997
(2S)-N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(2S)-5-oxooxolan-2-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 23243255
(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis(trimethylsilyloxy)propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-trimethylsilyloxyacetamide
CID 177466535
2-[[(2E,4E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-hydroxydeca-2,4-dienoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 23427416
(2S)-2-[[(2E,4E,6S,7R,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-6,7,11-trihydroxydodeca-2,4-dienoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 162893172
potassium (E,9R)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-4-enoate
CID 23683489
sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate
CID 23664205
N-[(4aS,8aS)-6-(2,6-dihydroxyhexyl)-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 143918631
5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid
CID 163066232
(2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 44594623

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide?
The IUPAC name of N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide (CID 78074212) is N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide.
What is the SMILES notation for N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide?
The canonical SMILES for N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide is C=C1CC(C)OC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CO)C(C)(C)C3OC)C1.
What is the InChIKey of N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide?
The InChIKey is PCTIUGATRZBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO10/c1-12-7-13(2)34-23(9-12,30-6)18(27)20(28)24-21-17-16(31-11-32-21)19(29-5)22(3,4)15(33-17)8-14(26)10-25/h13-19,21,25-27H,1,7-11H2,2-6H3,(H,24,28).
What are the key properties of N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide?
N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide has a molecular weight of 489.56 g/mol, XLogP of -0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide is sourced from PubChem (CID 78074212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).