[(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate

C25H34O5 — CID 170989736

IUPAC[(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILESC=C(C)[C@@H]1C[C@@]2(C)[C@@]3(O[C@@H]3C1=O)[C@H](OC(=O)/C=C/C=C/C=C/CCC)CC[C@@]2(C)O
InChIInChI=1S/C25H34O5/c1-6-7-8-9-10-11-12-13-20(26)29-19-14-15-24(5,28)23(4)16-18(17(2)3)21(27)22-25(19,23)30-22/h8-13,18-19,22,28H,2,6-7,14-16H2,1,3-5H3/b9-8+,11-10+,13-12+/t18-,19+,22+,23+,24+,25+/m0/s1
InChIKeyUIJDIWMSOAFNQJ-SIFNDJMESA-N
MW414.54 g/mol
LogP4.22
Rot. Bonds7

About [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate

[(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate (PubChem CID 170989736) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate.

Molecular Properties

Compound Name[(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate
PubChem CID170989736
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILESC=C(C)[C@@H]1C[C@@]2(C)[C@@]3(O[C@@H]3C1=O)[C@H](OC(=O)/C=C/C=C/C=C/CCC)CC[C@@]2(C)O
InChIInChI=1S/C25H34O5/c1-6-7-8-9-10-11-12-13-20(26)29-19-14-15-24(5,28)23(4)16-18(17(2)3)21(27)22-25(19,23)30-22/h8-13,18-19,22,28H,2,6-7,14-16H2,1,3-5H3/b9-8+,11-10+,13-12+/t18-,19+,22+,23+,24+,25+/m0/s1
InChIKeyUIJDIWMSOAFNQJ-SIFNDJMESA-N
XLogP4.22
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate with MolForge

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Related Compounds

[(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 170989747
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
methyl deca-2,4,6-trienoate
CID 57131946
[(2E,4E)-octa-2,4-dienoyl] (2E,4E)-octa-2,4-dienoate
CID 51357065
[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 141078512
(3E)-nona-3,5-dien-2-one
CID 131243861
[(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 166946279
[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate
CID 125416286
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate
CID 162866706
[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 56958438
[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4Z)-deca-2,4-dienoate
CID 163030176
[(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
CID 89027990

Frequently Asked Questions

What is the IUPAC name of [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The IUPAC name of [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate (CID 170989736) is [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate.
What is the SMILES notation for [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The canonical SMILES for [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate is C=C(C)[C@@H]1C[C@@]2(C)[C@@]3(O[C@@H]3C1=O)[C@H](OC(=O)/C=C/C=C/C=C/CCC)CC[C@@]2(C)O.
What is the InChIKey of [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The InChIKey is UIJDIWMSOAFNQJ-SIFNDJMESA-N. The full InChI is InChI=1S/C25H34O5/c1-6-7-8-9-10-11-12-13-20(26)29-19-14-15-24(5,28)23(4)16-18(17(2)3)21(27)22-25(19,23)30-22/h8-13,18-19,22,28H,2,6-7,14-16H2,1,3-5H3/b9-8+,11-10+,13-12+/t18-,19+,22+,23+,24+,25+/m0/s1.
What are the key properties of [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
[(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate has a molecular weight of 414.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate is sourced from PubChem (CID 170989736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).