(4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate

C15H17O4- — CID 70679014

IUPAC(4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
SMILESC=C1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@@]132
InChIInChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1
InChIKeyVDWJABPVVAYLBS-BPYAMOTFSA-M
MW261.30 g/mol
LogP0.83
Rot. Bonds1

About (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate

(4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate (PubChem CID 70679014) has the molecular formula C15H17O4- and a molecular weight of 261.30 g/mol. Its IUPAC name is (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate.

Molecular Properties

Compound Name(4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
PubChem CID70679014
Molecular FormulaC15H17O4-
Molecular Weight261.30 g/mol
Exact Mass261.11
IUPAC Name(4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
SMILESC=C1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@@]132
InChIInChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1
InChIKeyVDWJABPVVAYLBS-BPYAMOTFSA-M
XLogP0.83
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate?
The IUPAC name of (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate (CID 70679014) is (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate.
What is the SMILES notation for (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate?
The canonical SMILES for (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate is C=C1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@@]132.
What is the InChIKey of (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate?
The InChIKey is VDWJABPVVAYLBS-BPYAMOTFSA-M. The full InChI is InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1.
What are the key properties of (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate?
(4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate has a molecular weight of 261.30 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate is sourced from PubChem (CID 70679014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).