2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane

C23H32O3 — CID 10665978

IUPAC2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
SMILESC#C/C=C\C#C[C@@H](OC)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C23H32O3/c1-8-9-10-11-12-19(24-7)18-14-13-17(2)20(23(18,5)6)21-25-15-22(3,4)16-26-21/h1,9-10,18-19,21H,13-16H2,2-7H3/b10-9-/t18-,19+/m0/s1
InChIKeyRTYBNSIIGPIPOI-APFRWWSVSA-N
MW356.51 g/mol
LogP4.35
Rot. Bonds3

About 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane

2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane (PubChem CID 10665978) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
PubChem CID10665978
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
SMILESC#C/C=C\C#C[C@@H](OC)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C23H32O3/c1-8-9-10-11-12-19(24-7)18-14-13-17(2)20(23(18,5)6)21-25-15-22(3,4)16-26-21/h1,9-10,18-19,21H,13-16H2,2-7H3/b10-9-/t18-,19+/m0/s1
InChIKeyRTYBNSIIGPIPOI-APFRWWSVSA-N
XLogP4.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane with MolForge

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Related Compounds

(1R,3R)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
CID 164673862
(1S,3R,4R,8S)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
CID 164680463
(1S,3R)-8-methyl-4-(6-methyl-3-methylidenehept-6-en-4-ynyl)-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-ene
CID 164681095
(2S,3R)-3-iodo-2-[(1R)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063741
2-[5-(2,5,5-Trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane
CID 123513585
2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10696151
(Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol
CID 10696672
[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 10697109
2-(4-Pent-4-ynylcyclohex-2-en-1-yl)oxyoxane
CID 71620171
(3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene
CID 100936080
(2S,3R)-3-iodo-2-[(1S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063743
(2S,3R)-2-[(1S)-1-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]but-3-ynoxy]-3-iodooxane
CID 101063745

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane (CID 10665978) is 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane is C#C/C=C\C#C[C@@H](OC)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C.
What is the InChIKey of 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is RTYBNSIIGPIPOI-APFRWWSVSA-N. The full InChI is InChI=1S/C23H32O3/c1-8-9-10-11-12-19(24-7)18-14-13-17(2)20(23(18,5)6)21-25-15-22(3,4)16-26-21/h1,9-10,18-19,21H,13-16H2,2-7H3/b10-9-/t18-,19+/m0/s1.
What are the key properties of 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane?
2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 356.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 10665978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).