[(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate

C24H40O7 — CID 18607510

IUPAC[(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate
SMILESCOC(C)(C)OC/C=C(\C)C#C[C@]1(OC(=O)O)[C@H](C)C[C@@H](OC(C)(C)OC)CC1(C)C
InChIInChI=1S/C24H40O7/c1-17(12-14-29-22(5,6)27-9)11-13-24(31-20(25)26)18(2)15-19(16-21(24,3)4)30-23(7,8)28-10/h12,18-19H,14-16H2,1-10H3,(H,25,26)/b17-12+/t18-,19-,24+/m1/s1
InChIKeyVGEFBAKJPGRKTJ-LZPMXFNSSA-N
MW440.58 g/mol
LogP4.99
Rot. Bonds8

About [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate

[(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate (PubChem CID 18607510) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate
PubChem CID18607510
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name[(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate
SMILESCOC(C)(C)OC/C=C(\C)C#C[C@]1(OC(=O)O)[C@H](C)C[C@@H](OC(C)(C)OC)CC1(C)C
InChIInChI=1S/C24H40O7/c1-17(12-14-29-22(5,6)27-9)11-13-24(31-20(25)26)18(2)15-19(16-21(24,3)4)30-23(7,8)28-10/h12,18-19H,14-16H2,1-10H3,(H,25,26)/b17-12+/t18-,19-,24+/m1/s1
InChIKeyVGEFBAKJPGRKTJ-LZPMXFNSSA-N
XLogP4.99
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate?
The IUPAC name of [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate (CID 18607510) is [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate.
What is the SMILES notation for [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate?
The canonical SMILES for [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate is COC(C)(C)OC/C=C(\C)C#C[C@]1(OC(=O)O)[C@H](C)C[C@@H](OC(C)(C)OC)CC1(C)C.
What is the InChIKey of [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate?
The InChIKey is VGEFBAKJPGRKTJ-LZPMXFNSSA-N. The full InChI is InChI=1S/C24H40O7/c1-17(12-14-29-22(5,6)27-9)11-13-24(31-20(25)26)18(2)15-19(16-21(24,3)4)30-23(7,8)28-10/h12,18-19H,14-16H2,1-10H3,(H,25,26)/b17-12+/t18-,19-,24+/m1/s1.
What are the key properties of [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate?
[(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate has a molecular weight of 440.58 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R)-4-(2-methoxypropan-2-yloxy)-1-[(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate is sourced from PubChem (CID 18607510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).