[[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate

C26H38O6 — CID 46243503

IUPAC[[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate
SMILESC=C[C@H]1C[C@H](C(=C)C)C=C(C(OC(C)=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(C=C)OC)C1(C)C
InChIInChI=1S/C26H38O6/c1-11-18-13-17(15(3)4)14-19(24(18,6)7)20(29-16(5)27)21-26(12-2,28-10)22-23(30-21)32-25(8,9)31-22/h11-12,14,17-18,20-23H,1-3,13H2,4-10H3/t17-,18-,20?,21+,22-,23+,26+/m0/s1
InChIKeyWNQUIOGRHFJXGO-AXAOPKOTSA-N
MW446.58 g/mol
LogP4.72
Rot. Bonds7

About [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate

[[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate (PubChem CID 46243503) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate.

Molecular Properties

Compound Name[[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate
PubChem CID46243503
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate
SMILESC=C[C@H]1C[C@H](C(=C)C)C=C(C(OC(C)=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(C=C)OC)C1(C)C
InChIInChI=1S/C26H38O6/c1-11-18-13-17(15(3)4)14-19(24(18,6)7)20(29-16(5)27)21-26(12-2,28-10)22-23(30-21)32-25(8,9)31-22/h11-12,14,17-18,20-23H,1-3,13H2,4-10H3/t17-,18-,20?,21+,22-,23+,26+/m0/s1
InChIKeyWNQUIOGRHFJXGO-AXAOPKOTSA-N
XLogP4.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate?
The IUPAC name of [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate (CID 46243503) is [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate.
What is the SMILES notation for [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate?
The canonical SMILES for [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate is C=C[C@H]1C[C@H](C(=C)C)C=C(C(OC(C)=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(C=C)OC)C1(C)C.
What is the InChIKey of [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate?
The InChIKey is WNQUIOGRHFJXGO-AXAOPKOTSA-N. The full InChI is InChI=1S/C26H38O6/c1-11-18-13-17(15(3)4)14-19(24(18,6)7)20(29-16(5)27)21-26(12-2,28-10)22-23(30-21)32-25(8,9)31-22/h11-12,14,17-18,20-23H,1-3,13H2,4-10H3/t17-,18-,20?,21+,22-,23+,26+/m0/s1.
What are the key properties of [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate?
[[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate has a molecular weight of 446.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,5R,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-[(3S,5R)-5-ethenyl-6,6-dimethyl-3-prop-1-en-2-ylcyclohexen-1-yl]methyl] acetate is sourced from PubChem (CID 46243503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).