9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane

C33H52O4 — CID 25317595

IUPAC9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCC(C)=CCCC1=CC[C@H](C2OCC3(CO2)COC([C@@H]2CC=C(CCC=C(C)C)C[C@@H]2C)OC3)[C@@H](C)C1
InChIInChI=1S/C33H52O4/c1-23(2)9-7-11-27-13-15-29(25(5)17-27)31-34-19-33(20-35-31)21-36-32(37-22-33)30-16-14-28(18-26(30)6)12-8-10-24(3)4/h9-10,13-14,25-26,29-32H,7-8,11-12,15-22H2,1-6H3/t25-,26-,29-,30+,31?,32?,33?/m0/s1
InChIKeyJNVXTJUARFISBH-JFINRKQOSA-N
MW512.78 g/mol
LogP8.16
Rot. Bonds8

About 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane

9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 25317595) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID25317595
Molecular FormulaC33H52O4
Molecular Weight512.78 g/mol
Exact Mass512.39
IUPAC Name9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCC(C)=CCCC1=CC[C@H](C2OCC3(CO2)COC([C@@H]2CC=C(CCC=C(C)C)C[C@@H]2C)OC3)[C@@H](C)C1
InChIInChI=1S/C33H52O4/c1-23(2)9-7-11-27-13-15-29(25(5)17-27)31-34-19-33(20-35-31)21-36-32(37-22-33)30-16-14-28(18-26(30)6)12-8-10-24(3)4/h9-10,13-14,25-26,29-32H,7-8,11-12,15-22H2,1-6H3/t25-,26-,29-,30+,31?,32?,33?/m0/s1
InChIKeyJNVXTJUARFISBH-JFINRKQOSA-N
XLogP8.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane with MolForge

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Related Compounds

(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane
CID 98367353
1-methyl-1-[[2-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 3746963
1-[[(2R,4R)-2-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 25423060
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90326819
(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 91058261
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium
CID 7076146
(6S)-6-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235951
6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939206
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
(6S)-3-butylsulfanyl-6-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237855

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 25317595) is 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane is CC(C)=CCCC1=CC[C@H](C2OCC3(CO2)COC([C@@H]2CC=C(CCC=C(C)C)C[C@@H]2C)OC3)[C@@H](C)C1.
What is the InChIKey of 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is JNVXTJUARFISBH-JFINRKQOSA-N. The full InChI is InChI=1S/C33H52O4/c1-23(2)9-7-11-27-13-15-29(25(5)17-27)31-34-19-33(20-35-31)21-36-32(37-22-33)30-16-14-28(18-26(30)6)12-8-10-24(3)4/h9-10,13-14,25-26,29-32H,7-8,11-12,15-22H2,1-6H3/t25-,26-,29-,30+,31?,32?,33?/m0/s1.
What are the key properties of 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane?
9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 512.78 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 25317595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).