methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate

C14H22O3 — CID 101185659

IUPACmethyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2=CCCC[C@H]2[C@H](C(C)C)O1
InChIInChI=1S/C14H22O3/c1-9(2)13-11-7-5-4-6-10(11)8-12(17-13)14(15)16-3/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyLNOCGXQRPISZTH-AGIUHOORSA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds2

About methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate

methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate (PubChem CID 101185659) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate
PubChem CID101185659
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2=CCCC[C@H]2[C@H](C(C)C)O1
InChIInChI=1S/C14H22O3/c1-9(2)13-11-7-5-4-6-10(11)8-12(17-13)14(15)16-3/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyLNOCGXQRPISZTH-AGIUHOORSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate?
The IUPAC name of methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate (CID 101185659) is methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate?
The canonical SMILES for methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate is COC(=O)[C@@H]1CC2=CCCC[C@H]2[C@H](C(C)C)O1.
What is the InChIKey of methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate?
The InChIKey is LNOCGXQRPISZTH-AGIUHOORSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)13-11-7-5-4-6-10(11)8-12(17-13)14(15)16-3/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13+/m1/s1.
What are the key properties of methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate?
methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,8aR)-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate is sourced from PubChem (CID 101185659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).