(7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane

C24H38O4 — CID 134840694

IUPAC(7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane
SMILESC=C/C(=C/CC[C@H]1CCC2(C[C@]1(C)C=C)OCCO2)CCC1(C)OCCCO1
InChIInChI=1S/C24H38O4/c1-5-20(11-13-23(4)25-15-8-16-26-23)9-7-10-21-12-14-24(27-17-18-28-24)19-22(21,3)6-2/h5-6,9,21H,1-2,7-8,10-19H2,3-4H3/b20-9-/t21-,22-/m0/s1
InChIKeyVBPSTESAULEKHT-HTYURWOYSA-N
MW390.56 g/mol
LogP5.55
Rot. Bonds8

About (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane

(7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 134840694) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane
PubChem CID134840694
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane
SMILESC=C/C(=C/CC[C@H]1CCC2(C[C@]1(C)C=C)OCCO2)CCC1(C)OCCCO1
InChIInChI=1S/C24H38O4/c1-5-20(11-13-23(4)25-15-8-16-26-23)9-7-10-21-12-14-24(27-17-18-28-24)19-22(21,3)6-2/h5-6,9,21H,1-2,7-8,10-19H2,3-4H3/b20-9-/t21-,22-/m0/s1
InChIKeyVBPSTESAULEKHT-HTYURWOYSA-N
XLogP5.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,3aS,7aS)-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a-methylspiro[1,2,4,5,7,7a-hexahydroindene-6,2'-1,3-dioxolane]
CID 44448335
(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 13260718
2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
CID 134970790
(2R,8R,8aS)-8,8a-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]
CID 134979581
(4aS,8aR)-4a,8-dimethylspiro[1,2,4,8a-tetrahydronaphthalene-3,2'-1,3-dioxolane]
CID 10680460
(4AS,5S,8AS)-(-)-8Abeta-methoxymethoxymethyl-5beta-methyl-5alpha-(4-methyl-3-pentenyl)-3,4,4A,5,6,7,8,8A-octahydronaphthalen-1(2H)-one 1-ethylene acetal
CID 13874370
2-[2-[(5S,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
CID 101588558
(6'aS,7'S,10'aS,10'bS)-7'-methoxy-7'-(methoxymethyl)-6'a-methylspiro[1,3-dioxolane-2,2'-3,4,6,8,9,10,10a,10b,11,12-decahydro-1H-chrysene]
CID 57527047
8-[4-(2,3-Dimethylbenzene-4-id-1-yl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane;rubidium(1+)
CID 57793319
(3'R,8'S,11'S,12'S,15'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]
CID 68256636
(3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]
CID 123241364
8-[4-(2-Ethylhexyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
CID 132237655

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane (CID 134840694) is (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane is C=C/C(=C/CC[C@H]1CCC2(C[C@]1(C)C=C)OCCO2)CCC1(C)OCCCO1.
What is the InChIKey of (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is VBPSTESAULEKHT-HTYURWOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-20(11-13-23(4)25-15-8-16-26-23)9-7-10-21-12-14-24(27-17-18-28-24)19-22(21,3)6-2/h5-6,9,21H,1-2,7-8,10-19H2,3-4H3/b20-9-/t21-,22-/m0/s1.
What are the key properties of (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane?
(7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 390.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-7-ethenyl-7-methyl-8-[(3E)-4-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]hexa-3,5-dienyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 134840694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).