(1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol

C25H40O4 — CID 101025323

IUPAC(1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESC=CC1=C(C)CC[C@@](O)([C@@H](O)C2=CCCC3(OCC(C)(C)CO3)C2(C)C)C1(C)C
InChIInChI=1S/C25H40O4/c1-9-18-17(2)12-14-24(27,22(18,5)6)20(26)19-11-10-13-25(23(19,7)8)28-15-21(3,4)16-29-25/h9,11,20,26-27H,1,10,12-16H2,2-8H3/t20-,24+/m0/s1
InChIKeyJEQOJZSBDMGTDN-GBXCKJPGSA-N
MW404.59 g/mol
LogP4.92
Rot. Bonds3

About (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol

(1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol (PubChem CID 101025323) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
PubChem CID101025323
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESC=CC1=C(C)CC[C@@](O)([C@@H](O)C2=CCCC3(OCC(C)(C)CO3)C2(C)C)C1(C)C
InChIInChI=1S/C25H40O4/c1-9-18-17(2)12-14-24(27,22(18,5)6)20(26)19-11-10-13-25(23(19,7)8)28-15-21(3,4)16-29-25/h9,11,20,26-27H,1,10,12-16H2,2-8H3/t20-,24+/m0/s1
InChIKeyJEQOJZSBDMGTDN-GBXCKJPGSA-N
XLogP4.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol with MolForge

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Related Compounds

(1S)-3-ethenyl-1-[(R)-(6-ethenyl-6-methylcyclohexen-1-yl)-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 101025322
3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one
CID 11111187
4,8,8-trimethyl-4-prop-2-enyl-6,10-dioxaspiro[4.5]decan-3-one
CID 11053710
2-(cyclooctylidenemethyl)-2-ethenyl-5,5-dimethyl-1,3-dioxane
CID 15039104
(1R)-2-methyl-1-prop-2-enylcyclopent-2-en-1-ol
CID 101354191
4,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 143132171
(3-prop-1-en-2-yloxiran-2-yl)-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)methanone
CID 163913783
2-ethenyl-1,1,3-trimethyl-5,6-dihydroindene
CID 144766027
[(2S)-6,6-dimethyl-2-prop-2-enyl-4,8-dioxaspiro[2.5]octan-2-yl]-trimethylstannane
CID 11405224
3,3-dimethyl-9-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 67995672
(1S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-hydroxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 10875161
1-methylcyclopent-2-ene-1,2-diol
CID 70255213

Frequently Asked Questions

What is the IUPAC name of (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol (CID 101025323) is (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol is C=CC1=C(C)CC[C@@](O)([C@@H](O)C2=CCCC3(OCC(C)(C)CO3)C2(C)C)C1(C)C.
What is the InChIKey of (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The InChIKey is JEQOJZSBDMGTDN-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H40O4/c1-9-18-17(2)12-14-24(27,22(18,5)6)20(26)19-11-10-13-25(23(19,7)8)28-15-21(3,4)16-29-25/h9,11,20,26-27H,1,10,12-16H2,2-8H3/t20-,24+/m0/s1.
What are the key properties of (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
(1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol has a molecular weight of 404.59 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 101025323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).