5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one

C26H40O5 — CID 14355065

IUPAC5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one
SMILESCOC1(/C=C/[C@]2(C)CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)O2)OC(=O)C=C1C
InChIInChI=1S/C26H40O5/c1-17-16-21(28)30-26(17,29-7)15-14-23(4)11-8-19-24(5)12-10-20(27)22(2,3)18(24)9-13-25(19,6)31-23/h14-16,18-20,27H,8-13H2,1-7H3/b15-14+/t18-,19+,20+,23-,24-,25+,26?/m0/s1
InChIKeyKOQSFTNOGWIFJZ-AJKQFAQASA-N
MW432.60 g/mol
LogP4.93
Rot. Bonds3

About 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one

5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one (PubChem CID 14355065) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one.

Molecular Properties

Compound Name5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one
PubChem CID14355065
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one
SMILESCOC1(/C=C/[C@]2(C)CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)O2)OC(=O)C=C1C
InChIInChI=1S/C26H40O5/c1-17-16-21(28)30-26(17,29-7)15-14-23(4)11-8-19-24(5)12-10-20(27)22(2,3)18(24)9-13-25(19,6)31-23/h14-16,18-20,27H,8-13H2,1-7H3/b15-14+/t18-,19+,20+,23-,24-,25+,26?/m0/s1
InChIKeyKOQSFTNOGWIFJZ-AJKQFAQASA-N
XLogP4.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one with MolForge

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Related Compounds

(4aR,8S,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 91748730
(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11483610
(3R,4aR,6aR,8R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 162998852
(3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11370235
ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate
CID 134951687
methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate
CID 11246229
(3R,4aR,6aR,7R,8R,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
CID 100916668
(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
CID 100916664
(3S,4aS,6aR,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100918282
(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
CID 14108801
(1S,2R,11R,14S,15R,18S,20R)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6,18-diol
CID 11384395
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one?
The IUPAC name of 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one (CID 14355065) is 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one.
What is the SMILES notation for 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one?
The canonical SMILES for 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one is COC1(/C=C/[C@]2(C)CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)O2)OC(=O)C=C1C.
What is the InChIKey of 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one?
The InChIKey is KOQSFTNOGWIFJZ-AJKQFAQASA-N. The full InChI is InChI=1S/C26H40O5/c1-17-16-21(28)30-26(17,29-7)15-14-23(4)11-8-19-24(5)12-10-20(27)22(2,3)18(24)9-13-25(19,6)31-23/h14-16,18-20,27H,8-13H2,1-7H3/b15-14+/t18-,19+,20+,23-,24-,25+,26?/m0/s1.
What are the key properties of 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one?
5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one has a molecular weight of 432.60 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(3S,4aR,6aR,8R,10aS,10bR)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethenyl]-5-methoxy-4-methylfuran-2-one is sourced from PubChem (CID 14355065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).