methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate

C16H22O5 — CID 142256102

IUPACmethyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate
SMILESC=C1CC[C@H]2[C@]1(CC(=O)OC)[C@@H](O)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C16H22O5/c1-9-5-6-10-14(2)8-21-13(19)15(14,3)12(18)16(9,10)7-11(17)20-4/h10,12,18H,1,5-8H2,2-4H3/t10-,12+,14+,15+,16-/m1/s1
InChIKeyPSUFBSWCPNPPJP-FSQOXLJWSA-N
MW294.35 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate

methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate (PubChem CID 142256102) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate
PubChem CID142256102
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate
SMILESC=C1CC[C@H]2[C@]1(CC(=O)OC)[C@@H](O)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C16H22O5/c1-9-5-6-10-14(2)8-21-13(19)15(14,3)12(18)16(9,10)7-11(17)20-4/h10,12,18H,1,5-8H2,2-4H3/t10-,12+,14+,15+,16-/m1/s1
InChIKeyPSUFBSWCPNPPJP-FSQOXLJWSA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate?
The IUPAC name of methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate (CID 142256102) is methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate is C=C1CC[C@H]2[C@]1(CC(=O)OC)[C@@H](O)[C@@]1(C)C(=O)OC[C@@]21C.
What is the InChIKey of methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate?
The InChIKey is PSUFBSWCPNPPJP-FSQOXLJWSA-N. The full InChI is InChI=1S/C16H22O5/c1-9-5-6-10-14(2)8-21-13(19)15(14,3)12(18)16(9,10)7-11(17)20-4/h10,12,18H,1,5-8H2,2-4H3/t10-,12+,14+,15+,16-/m1/s1.
What are the key properties of methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate?
methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate has a molecular weight of 294.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,3bR,6aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-6-methylidene-1-oxo-3b,4,5,7-tetrahydro-3H-pentaleno[1,2-c]furan-6a-yl]acetate is sourced from PubChem (CID 142256102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).