(2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide

C26H39NO7 — CID 162851892

IUPAC(2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILESCCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@H]1CC2(O[C@H]1O)[C@@H]1O[C@@H]1C(O)(CC(C)=O)[C@@H]1O[C@@H]12
InChIInChI=1S/C26H39NO7/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(29)27-18-14-26(34-24(18)30)22-20(32-22)25(31,13-17(4)28)21-23(26)33-21/h10-12,15,18,20-24,30-31H,5-9,13-14H2,1-4H3,(H,27,29)/b11-10+,16-12+/t15-,18-,20-,21+,22+,23-,24+,25?,26?/m0/s1
InChIKeyYFJWRMZGLWVCSQ-DTYHRFIBSA-N
MW477.60 g/mol
LogP2.32
Rot. Bonds11

About (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide

(2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide (PubChem CID 162851892) has the molecular formula C26H39NO7 and a molecular weight of 477.60 g/mol. Its IUPAC name is (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
PubChem CID162851892
Molecular FormulaC26H39NO7
Molecular Weight477.60 g/mol
Exact Mass477.27
IUPAC Name(2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILESCCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@H]1CC2(O[C@H]1O)[C@@H]1O[C@@H]1C(O)(CC(C)=O)[C@@H]1O[C@@H]12
InChIInChI=1S/C26H39NO7/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(29)27-18-14-26(34-24(18)30)22-20(32-22)25(31,13-17(4)28)21-23(26)33-21/h10-12,15,18,20-24,30-31H,5-9,13-14H2,1-4H3,(H,27,29)/b11-10+,16-12+/t15-,18-,20-,21+,22+,23-,24+,25?,26?/m0/s1
InChIKeyYFJWRMZGLWVCSQ-DTYHRFIBSA-N
XLogP2.32
TPSA120.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide with MolForge

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Related Compounds

(2E,4E)-N-[(1R,3S,5R,7S)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 162873805
(2E,4E,6R)-N-[(1S,3R,5S,7R)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 6444217
(E,4R,6R)-N-[(1S,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide
CID 146684491
(2E,4E,6R)-N-[(1S,2S,2'R,3'R,6R)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 163194173
N-(7,9-dichloro-2-hydroxy-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 73105976
(2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide
CID 10816088
(2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 10507081
(2E,4E)-N-[(2R,3S,6S,7R,9R,10S)-7,9-dichloro-6,10-dihydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]decan-3-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 10255629
N-(2-hydroxy-3,4-dihydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 162800707
(2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide
CID 101103130
N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 74334127
N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 90729532

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide?
The IUPAC name of (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide (CID 162851892) is (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide.
What is the SMILES notation for (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide?
The canonical SMILES for (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide is CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@H]1CC2(O[C@H]1O)[C@@H]1O[C@@H]1C(O)(CC(C)=O)[C@@H]1O[C@@H]12.
What is the InChIKey of (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide?
The InChIKey is YFJWRMZGLWVCSQ-DTYHRFIBSA-N. The full InChI is InChI=1S/C26H39NO7/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(29)27-18-14-26(34-24(18)30)22-20(32-22)25(31,13-17(4)28)21-23(26)33-21/h10-12,15,18,20-24,30-31H,5-9,13-14H2,1-4H3,(H,27,29)/b11-10+,16-12+/t15-,18-,20-,21+,22+,23-,24+,25?,26?/m0/s1.
What are the key properties of (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide?
(2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide has a molecular weight of 477.60 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide is sourced from PubChem (CID 162851892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).