N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide

C23H39NO10 — CID 73086982

IUPACN-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
SMILESC=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CO)C(C)(C)C3O)OC(C)C1C
InChIInChI=1S/C23H39NO10/c1-11-8-23(30-6,34-13(3)12(11)2)19(28)20(29)24-21-17-16(31-10-32-21)18(27)22(4,5)15(33-17)7-14(26)9-25/h12-19,21,25-28H,1,7-10H2,2-6H3,(H,24,29)
InChIKeyMPSRCJWTLGCJFM-UHFFFAOYSA-N
MW489.56 g/mol
LogP-0.60
Rot. Bonds7

About N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide

N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide (PubChem CID 73086982) has the molecular formula C23H39NO10 and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide.

Molecular Properties

Compound NameN-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
PubChem CID73086982
Molecular FormulaC23H39NO10
Molecular Weight489.56 g/mol
Exact Mass489.26
IUPAC NameN-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
SMILESC=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CO)C(C)(C)C3O)OC(C)C1C
InChIInChI=1S/C23H39NO10/c1-11-8-23(30-6,34-13(3)12(11)2)19(28)20(29)24-21-17-16(31-10-32-21)18(27)22(4,5)15(33-17)7-14(26)9-25/h12-19,21,25-28H,1,7-10H2,2-6H3,(H,24,29)
InChIKeyMPSRCJWTLGCJFM-UHFFFAOYSA-N
XLogP-0.60
TPSA156.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide with MolForge

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Related Compounds

Mycalamide A
CID 10345974
Mycalamide B
CID 11060358
Theopederin K
CID 21629525
theopederin K methyl ester
CID 21629527
Theopederin L
CID 21629526
Mycalamide D
CID 21603508
18-O-demethylpederin
CID 138319300
Pederin
CID 5381287
Mycalamide C
CID 10002037
Theopederin B
CID 10257500
(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
CID 44583760
theopederin E
CID 44583759

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
The IUPAC name of N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide (CID 73086982) is N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide.
What is the SMILES notation for N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
The canonical SMILES for N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide is C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CO)C(C)(C)C3O)OC(C)C1C.
What is the InChIKey of N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
The InChIKey is MPSRCJWTLGCJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO10/c1-11-8-23(30-6,34-13(3)12(11)2)19(28)20(29)24-21-17-16(31-10-32-21)18(27)22(4,5)15(33-17)7-14(26)9-25/h12-19,21,25-28H,1,7-10H2,2-6H3,(H,24,29).
What are the key properties of N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide?
N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide has a molecular weight of 489.56 g/mol, XLogP of -0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dihydroxypropyl)-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide is sourced from PubChem (CID 73086982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).