(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

C26H41NO7 — CID 146684491

IUPAC(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
SMILESCCCCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)N[C@H]1CC2(OC1O)[C@@H]1O[C@@H]1C(O)(CC(C)=O)[C@@H]1O[C@@H]12
InChIInChI=1S/C26H41NO7/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/h10-11,15-16,18,20-24,30-31H,5-9,12-14H2,1-4H3,(H,27,29)/b11-10+/t15-,16+,18+,20-,21+,22+,23-,24?,25?,26?/m1/s1
InChIKeyNXJZEVNYGRKUJJ-NRADMTBYSA-N
MW479.61 g/mol
LogP2.40
Rot. Bonds12

About (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

(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 (PubChem CID 146684491) has the molecular formula C26H41NO7 and a molecular weight of 479.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146684491
Molecular FormulaC26H41NO7
Molecular Weight479.61 g/mol
Exact Mass479.29
IUPAC Name(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
SMILESCCCCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)N[C@H]1CC2(OC1O)[C@@H]1O[C@@H]1C(O)(CC(C)=O)[C@@H]1O[C@@H]12
InChIInChI=1S/C26H41NO7/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/h10-11,15-16,18,20-24,30-31H,5-9,12-14H2,1-4H3,(H,27,29)/b11-10+/t15-,16+,18+,20-,21+,22+,23-,24?,25?,26?/m1/s1
InChIKeyNXJZEVNYGRKUJJ-NRADMTBYSA-N
XLogP2.40
TPSA120.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.40
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
(Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide
CID 162950648
N-(2-hydroxy-3,4-dihydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 162800707
3,5-dimethyldodecyl 3-oxobutanoate
CID 174762891
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)N[C@H]1CC2(OC1O)[C@@H]1O[C@@H]1C(O)(CC(C)=O)[C@@H]1O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NXJZEVNYGRKUJJ-NRADMTBYSA-N. The full InChI is InChI=1S/C26H41NO7/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/h10-11,15-16,18,20-24,30-31H,5-9,12-14H2,1-4H3,(H,27,29)/b11-10+/t15-,16+,18+,20-,21+,22+,23-,24?,25?,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.61 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146684491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).