6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol

C27H44O3 — CID 75292687

IUPAC6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol
SMILESCC(C)CCOC(C)C1CCC2C(=CC=C3CC(O)C4(CC4)C(O)C3)CCCC21C
InChIInChI=1S/C27H44O3/c1-18(2)11-15-30-19(3)22-9-10-23-21(6-5-12-26(22,23)4)8-7-20-16-24(28)27(13-14-27)25(29)17-20/h7-8,18-19,22-25,28-29H,5-6,9-17H2,1-4H3
InChIKeyJAQXIMAUIZKQRS-UHFFFAOYSA-N
MW416.65 g/mol
LogP5.80
Rot. Bonds6

About 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol

6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol (PubChem CID 75292687) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol.

Molecular Properties

Compound Name6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol
PubChem CID75292687
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol
SMILESCC(C)CCOC(C)C1CCC2C(=CC=C3CC(O)C4(CC4)C(O)C3)CCCC21C
InChIInChI=1S/C27H44O3/c1-18(2)11-15-30-19(3)22-9-10-23-21(6-5-12-26(22,23)4)8-7-20-16-24(28)27(13-14-27)25(29)17-20/h7-8,18-19,22-25,28-29H,5-6,9-17H2,1-4H3
InChIKeyJAQXIMAUIZKQRS-UHFFFAOYSA-N
XLogP5.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol with MolForge

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Related Compounds

(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 142882347
trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 142882365
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 122525234
trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 158806111
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
5-[(2E)-2-[1-[1-(3-hydroxy-2,3-dimethylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 156963766
(4E)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 20751368
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,3-dimethylcyclohexan-1-ol
CID 123712759
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol
CID 90725524

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol?
The IUPAC name of 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol (CID 75292687) is 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol.
What is the SMILES notation for 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol?
The canonical SMILES for 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol is CC(C)CCOC(C)C1CCC2C(=CC=C3CC(O)C4(CC4)C(O)C3)CCCC21C.
What is the InChIKey of 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol?
The InChIKey is JAQXIMAUIZKQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-18(2)11-15-30-19(3)22-9-10-23-21(6-5-12-26(22,23)4)8-7-20-16-24(28)27(13-14-27)25(29)17-20/h7-8,18-19,22-25,28-29H,5-6,9-17H2,1-4H3.
What are the key properties of 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol?
6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol has a molecular weight of 416.65 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol is sourced from PubChem (CID 75292687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).