N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C27H47NO10 — CID 6711422

IUPACN-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1CC(OC)(C(OC)C(=O)N[C@H]2OCO[C@H]3C2O[C@H](C[C@@H](COC)OC)C(C)(C)C3OC)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-GKILZHAESA-N
MW545.67 g/mol
LogP2.02
Rot. Bonds11

About N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 6711422) has the molecular formula C27H47NO10 and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID6711422
Molecular FormulaC27H47NO10
Molecular Weight545.67 g/mol
Exact Mass545.32
IUPAC NameN-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1CC(OC)(C(OC)C(=O)N[C@H]2OCO[C@H]3C2O[C@H](C[C@@H](COC)OC)C(C)(C)C3OC)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-GKILZHAESA-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 N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 6711422) is N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1CC(OC)(C(OC)C(=O)N[C@H]2OCO[C@H]3C2O[C@H](C[C@@H](COC)OC)C(C)(C)C3OC)O[C@H](C)[C@@H]1C.
What is the InChIKey of N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is WHWTVBBYUVXRPA-GKILZHAESA-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 N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
N-[(4S,6R,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-[(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 N-[(4S,6R,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-[(5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 6711422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).