(2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid

C31H45F2NO9 — CID 143918599

IUPAC(2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid
SMILESC=C1CC(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(O)CCC/C=C/C=C/C=C/C(=O)O)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
InChIInChI=1S/C31H45F2NO9/c1-18-15-22(42-20(3)19(18)2)25(38)28(39)34-29-26-27(40-17-41-29)31(32,33)30(4,5)23(43-26)16-21(35)13-11-9-7-6-8-10-12-14-24(36)37/h6-8,10,12,14,19-23,25-27,29,35,38H,1,9,11,13,15-17H2,2-5H3,(H,34,39)(H,36,37)/b7-6+,10-8+,14-12+/t19-,20-,21?,22?,23?,25?,26+,27+,29?/m1/s1
InChIKeyUDGUDGPNBWCLES-UCOALGGISA-N
MW613.70 g/mol
LogP3.64
Rot. Bonds12

About (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid

(2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid (PubChem CID 143918599) has the molecular formula C31H45F2NO9 and a molecular weight of 613.70 g/mol. Its IUPAC name is (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid
PubChem CID143918599
Molecular FormulaC31H45F2NO9
Molecular Weight613.70 g/mol
Exact Mass613.31
IUPAC Name(2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid
SMILESC=C1CC(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(O)CCC/C=C/C=C/C=C/C(=O)O)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
InChIInChI=1S/C31H45F2NO9/c1-18-15-22(42-20(3)19(18)2)25(38)28(39)34-29-26-27(40-17-41-29)31(32,33)30(4,5)23(43-26)16-21(35)13-11-9-7-6-8-10-12-14-24(36)37/h6-8,10,12,14,19-23,25-27,29,35,38H,1,9,11,13,15-17H2,2-5H3,(H,34,39)(H,36,37)/b7-6+,10-8+,14-12+/t19-,20-,21?,22?,23?,25?,26+,27+,29?/m1/s1
InChIKeyUDGUDGPNBWCLES-UCOALGGISA-N
XLogP3.64
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.70
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid (CID 143918599) is (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid is C=C1CC(C(O)C(=O)NC2OCO[C@H]3[C@@H]2OC(CC(O)CCC/C=C/C=C/C=C/C(=O)O)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid?
The InChIKey is UDGUDGPNBWCLES-UCOALGGISA-N. The full InChI is InChI=1S/C31H45F2NO9/c1-18-15-22(42-20(3)19(18)2)25(38)28(39)34-29-26-27(40-17-41-29)31(32,33)30(4,5)23(43-26)16-21(35)13-11-9-7-6-8-10-12-14-24(36)37/h6-8,10,12,14,19-23,25-27,29,35,38H,1,9,11,13,15-17H2,2-5H3,(H,34,39)(H,36,37)/b7-6+,10-8+,14-12+/t19-,20-,21?,22?,23?,25?,26+,27+,29?/m1/s1.
What are the key properties of (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid?
(2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid has a molecular weight of 613.70 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-12-[(4aS,8aS)-4-[[2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetyl]amino]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid is sourced from PubChem (CID 143918599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).