[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate

C18H26O5 — CID 15498486

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OC[C@H]1OC(=O)[C@@H]2C=C[C@H]12
InChIInChI=1S/C18H26O5/c1-10(2)12-5-4-11(3)8-15(12)23-18(20)21-9-16-13-6-7-14(13)17(19)22-16/h6-7,10-16H,4-5,8-9H2,1-3H3/t11-,12+,13+,14-,15-,16-/m1/s1
InChIKeySJXATGHHJRCXFK-HIFUNWJGSA-N
MW322.40 g/mol
LogP3.33
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate (PubChem CID 15498486) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate
PubChem CID15498486
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OC[C@H]1OC(=O)[C@@H]2C=C[C@H]12
InChIInChI=1S/C18H26O5/c1-10(2)12-5-4-11(3)8-15(12)23-18(20)21-9-16-13-6-7-14(13)17(19)22-16/h6-7,10-16H,4-5,8-9H2,1-3H3/t11-,12+,13+,14-,15-,16-/m1/s1
InChIKeySJXATGHHJRCXFK-HIFUNWJGSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate (CID 15498486) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OC[C@H]1OC(=O)[C@@H]2C=C[C@H]12.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate?
The InChIKey is SJXATGHHJRCXFK-HIFUNWJGSA-N. The full InChI is InChI=1S/C18H26O5/c1-10(2)12-5-4-11(3)8-15(12)23-18(20)21-9-16-13-6-7-14(13)17(19)22-16/h6-7,10-16H,4-5,8-9H2,1-3H3/t11-,12+,13+,14-,15-,16-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate has a molecular weight of 322.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methyl carbonate is sourced from PubChem (CID 15498486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).