(2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran

C19H30O4 — CID 102050111

IUPAC(2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESCC(/C=C/[C@H]1CC=C[C@H](OC(C)C)O1)=C\C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C19H30O4/c1-14(2)21-18-8-6-7-16(22-18)11-9-15(3)10-12-17-13-20-19(4,5)23-17/h6,8-11,14,16-18H,7,12-13H2,1-5H3/b11-9+,15-10+/t16-,17-,18-/m1/s1
InChIKeyWBXKUMQAXQCWSS-CNWQSZQRSA-N
MW322.45 g/mol
LogP4.13
Rot. Bonds6

About (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran

(2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran (PubChem CID 102050111) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
PubChem CID102050111
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESCC(/C=C/[C@H]1CC=C[C@H](OC(C)C)O1)=C\C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C19H30O4/c1-14(2)21-18-8-6-7-16(22-18)11-9-15(3)10-12-17-13-20-19(4,5)23-17/h6,8-11,14,16-18H,7,12-13H2,1-5H3/b11-9+,15-10+/t16-,17-,18-/m1/s1
InChIKeyWBXKUMQAXQCWSS-CNWQSZQRSA-N
XLogP4.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.13
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

(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11052017
5-Butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56619762
1,3-Benzodioxole, 3a,7a-dihydro-2,2,4-trimethyl-
CID 573109
Lithium 2-methyl-2-phenyl-1,3-dioxolane
CID 15629141
(2R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 49788317
(2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol
CID 102050110
rac-2-((3aR,7aS)-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxol-5-yl)ethan-1-ol
CID 121233009
(3aR,7aS)-5-isopropyl-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole (racemic)
CID 124670279
(3aR,7aS)-5-(tert-butyl)-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole (racemic)
CID 125461993
(3aR,7aS)-5-(dimethoxymethyl)-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole (racemic)
CID 125461996
(3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole (racemic)
CID 125462066
o-Dimethoxyphenyl ether
CID 129812734

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran (CID 102050111) is (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran is CC(/C=C/[C@H]1CC=C[C@H](OC(C)C)O1)=C\C[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The InChIKey is WBXKUMQAXQCWSS-CNWQSZQRSA-N. The full InChI is InChI=1S/C19H30O4/c1-14(2)21-18-8-6-7-16(22-18)11-9-15(3)10-12-17-13-20-19(4,5)23-17/h6,8-11,14,16-18H,7,12-13H2,1-5H3/b11-9+,15-10+/t16-,17-,18-/m1/s1.
What are the key properties of (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
(2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran has a molecular weight of 322.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 102050111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).