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

C27H47NO10 — CID 90661939

IUPAC(2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@@](OC)([C@H](OC)C(=O)N[C@H]2OCO[C@H]3C2O[C@H](C[C@@H](COC)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChIInChI=1S/C27H47NO10/c1-15-12-27(34-10,38-17(3)16(15)2)23(33-9)24(29)28-25-21-20(35-14-36-25)22(32-8)26(4,5)19(37-21)11-18(31-7)13-30-6/h16-23,25H,1,11-14H2,2-10H3,(H,28,29)/t16-,17-,18+,19-,20+,21?,22-,23-,25+,27+/m1/s1
InChIKeyWHWTVBBYUVXRPA-IUGXFOPISA-N
MW545.67 g/mol
LogP2.02
Rot. Bonds11

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

(2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 90661939) has the molecular formula C27H47NO10 and a molecular weight of 545.67 g/mol. Its IUPAC name is (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID90661939
Molecular FormulaC27H47NO10
Molecular Weight545.67 g/mol
Exact Mass545.32
IUPAC Name(2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@@](OC)([C@H](OC)C(=O)N[C@H]2OCO[C@H]3C2O[C@H](C[C@@H](COC)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChIInChI=1S/C27H47NO10/c1-15-12-27(34-10,38-17(3)16(15)2)23(33-9)24(29)28-25-21-20(35-14-36-25)22(32-8)26(4,5)19(37-21)11-18(31-7)13-30-6/h16-23,25H,1,11-14H2,2-10H3,(H,28,29)/t16-,17-,18+,19-,20+,21?,22-,23-,25+,27+/m1/s1
InChIKeyWHWTVBBYUVXRPA-IUGXFOPISA-N
XLogP2.02
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-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
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
(2S)-N-[(4S,4aS,6S,8S,8aR)-6-(hydroxymethyl)-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 9981651
(2S)-N-[(4R,4aS,6R,8S,8aR)-6-[(2S)-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-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 11755279
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-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 9892314

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 90661939) is (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@@](OC)([C@H](OC)C(=O)N[C@H]2OCO[C@H]3C2O[C@H](C[C@@H](COC)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is WHWTVBBYUVXRPA-IUGXFOPISA-N. The full InChI is InChI=1S/C27H47NO10/c1-15-12-27(34-10,38-17(3)16(15)2)23(33-9)24(29)28-25-21-20(35-14-36-25)22(32-8)26(4,5)19(37-21)11-18(31-7)13-30-6/h16-23,25H,1,11-14H2,2-10H3,(H,28,29)/t16-,17-,18+,19-,20+,21?,22-,23-,25+,27+/m1/s1.
What are the key properties of (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
(2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 545.67 g/mol, XLogP of 2.02, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-methoxy-2-[(2S,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 90661939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).