(1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol

C24H40O3 — CID 59870940

IUPAC(1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol
SMILESCC(C)=CCC[C@H](C)CC[C@H](O)/C=C/C=C/[C@]1(C)CCCCC12OCCO2
InChIInChI=1S/C24H40O3/c1-20(2)10-9-11-21(3)13-14-22(25)12-5-6-15-23(4)16-7-8-17-24(23)26-18-19-27-24/h5-6,10,12,15,21-22,25H,7-9,11,13-14,16-19H2,1-4H3/b12-5+,15-6+/t21-,22+,23+/m0/s1
InChIKeyRMSHTAMKJXDHRT-SEPGGGRCSA-N
MW376.58 g/mol
LogP5.95
Rot. Bonds9

About (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol

(1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol (PubChem CID 59870940) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol.

Molecular Properties

Compound Name(1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol
PubChem CID59870940
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol
SMILESCC(C)=CCC[C@H](C)CC[C@H](O)/C=C/C=C/[C@]1(C)CCCCC12OCCO2
InChIInChI=1S/C24H40O3/c1-20(2)10-9-11-21(3)13-14-22(25)12-5-6-15-23(4)16-7-8-17-24(23)26-18-19-27-24/h5-6,10,12,15,21-22,25H,7-9,11,13-14,16-19H2,1-4H3/b12-5+,15-6+/t21-,22+,23+/m0/s1
InChIKeyRMSHTAMKJXDHRT-SEPGGGRCSA-N
XLogP5.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol with MolForge

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Related Compounds

(4S,5S)-7,10-dioxadispiro[4.0.46.45]tetradec-2-en-4-ol
CID 11042022
2,2,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-ol
CID 21591465
actinium;(1E,3E)-8,12-dimethyl-1-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)trideca-1,3,11-trien-5-ol
CID 20719974
(1S)-2,4,4-trimethyl-3-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
CID 58005041
(1R)-3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-ol
CID 58005046
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol
CID 59582421
[(1S)-2-[(2R,3R,8R)-2,3,6,6,8-pentamethyl-1,4-dioxaspiro[4.5]decan-8-yl]-1-propylcyclohex-2-en-1-yl]methanol
CID 70891024
(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
CID 90799403
(1R)-3,5,5-trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-ol
CID 91442865
(5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol
CID 91552422
1-Methyl-4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)but-2-enyl]-1,2-dihydroinden-4-ol
CID 140349994
(4aR)-4a-methyl-6-[3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-yl]-5-propyl-2,3,4,5-tetrahydro-1H-naphthalen-2-ol
CID 141767319

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol?
The IUPAC name of (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol (CID 59870940) is (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol.
What is the SMILES notation for (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol?
The canonical SMILES for (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol is CC(C)=CCC[C@H](C)CC[C@H](O)/C=C/C=C/[C@]1(C)CCCCC12OCCO2.
What is the InChIKey of (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol?
The InChIKey is RMSHTAMKJXDHRT-SEPGGGRCSA-N. The full InChI is InChI=1S/C24H40O3/c1-20(2)10-9-11-21(3)13-14-22(25)12-5-6-15-23(4)16-7-8-17-24(23)26-18-19-27-24/h5-6,10,12,15,21-22,25H,7-9,11,13-14,16-19H2,1-4H3/b12-5+,15-6+/t21-,22+,23+/m0/s1.
What are the key properties of (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol?
(1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol has a molecular weight of 376.58 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5S,8S)-8,12-dimethyl-1-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]trideca-1,3,11-trien-5-ol is sourced from PubChem (CID 59870940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).