(2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid

C30H45NO11 — CID 10817303

IUPAC(2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid
SMILESC=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(=O)CCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChIInChI=1S/C30H45NO11/c1-17-15-30(37,42-19(3)18(17)2)25(35)27(36)31-28-24-23(39-16-40-28)26(38-6)29(4,5)21(41-24)14-20(32)12-10-8-7-9-11-13-22(33)34/h7,9,11,13,18-19,21,23-26,28,35,37H,1,8,10,12,14-16H2,2-6H3,(H,31,36)(H,33,34)/b9-7+,13-11+/t18-,19-,21-,23+,24+,25-,26-,28+,30-/m1/s1
InChIKeyFEFNCJCBHKHTHJ-NJEZYTRHSA-N
MW595.69 g/mol
LogP1.99
Rot. Bonds12

About (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid

(2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid (PubChem CID 10817303) has the molecular formula C30H45NO11 and a molecular weight of 595.69 g/mol. Its IUPAC name is (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid
PubChem CID10817303
Molecular FormulaC30H45NO11
Molecular Weight595.69 g/mol
Exact Mass595.30
IUPAC Name(2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid
SMILESC=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(=O)CCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChIInChI=1S/C30H45NO11/c1-17-15-30(37,42-19(3)18(17)2)25(35)27(36)31-28-24-23(39-16-40-28)26(38-6)29(4,5)21(41-24)14-20(32)12-10-8-7-9-11-13-22(33)34/h7,9,11,13,18-19,21,23-26,28,35,37H,1,8,10,12,14-16H2,2-6H3,(H,31,36)(H,33,34)/b9-7+,13-11+/t18-,19-,21-,23+,24+,25-,26-,28+,30-/m1/s1
InChIKeyFEFNCJCBHKHTHJ-NJEZYTRHSA-N
XLogP1.99
TPSA170.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Onnamide F
CID 11114662
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
Onnamide F methyl ester
CID 10919171
11-oxo-onnamide A
CID 23427557
theopederin E
CID 44583759

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid (CID 10817303) is (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid is C=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(=O)CCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid?
The InChIKey is FEFNCJCBHKHTHJ-NJEZYTRHSA-N. The full InChI is InChI=1S/C30H45NO11/c1-17-15-30(37,42-19(3)18(17)2)25(35)27(36)31-28-24-23(39-16-40-28)26(38-6)29(4,5)21(41-24)14-20(32)12-10-8-7-9-11-13-22(33)34/h7,9,11,13,18-19,21,23-26,28,35,37H,1,8,10,12,14-16H2,2-6H3,(H,31,36)(H,33,34)/b9-7+,13-11+/t18-,19-,21-,23+,24+,25-,26-,28+,30-/m1/s1.
What are the key properties of (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid?
(2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid has a molecular weight of 595.69 g/mol, XLogP of 1.99, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-oxodeca-2,4-dienoic acid is sourced from PubChem (CID 10817303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).