methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate

C14H20O4 — CID 10586911

IUPACmethyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESCOC(=O)[C@]12CC(C)(C)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C14H20O4/c1-13(2)5-8-4-9-10(6-18-11(9)15)14(8,7-13)12(16)17-3/h8-10H,4-7H2,1-3H3/t8-,9+,10+,14-/m1/s1
InChIKeyBIEHVPCANXSAKH-MAGOMRGPSA-N
MW252.31 g/mol
LogP1.77
Rot. Bonds1

About methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate

methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (PubChem CID 10586911) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
PubChem CID10586911
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESCOC(=O)[C@]12CC(C)(C)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C14H20O4/c1-13(2)5-8-4-9-10(6-18-11(9)15)14(8,7-13)12(16)17-3/h8-10H,4-7H2,1-3H3/t8-,9+,10+,14-/m1/s1
InChIKeyBIEHVPCANXSAKH-MAGOMRGPSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Penifulvin A
CID 42604589
8,10,10-Trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 73069238
Tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate
CID 5243220
methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10585882
(1R,4S,8R,11S)-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 11708730
methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate
CID 134860690
(1R,4R,8R,11S)-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 134942174
(1R,8R,11S)-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 135066788
methyl 2-[(3aR,4R,6aS)-6a-[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl]-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-yl]acetate
CID 168334971
(4S,7S,10R)-4,6,6-trimethyl-2,12-dioxatetracyclo[5.5.1.04,13.010,13]tridecane-3,11-dione
CID 176421451
Ethyl 2-(3,3,6-trimethyl-1-oxo-3a,4,5,6a-tetrahydrocyclopenta[c]furan-6-yl)acetate
CID 284595
Tert-butyl 2-(3,3,6-trimethyl-1-oxo-3a,4,5,6a-tetrahydrocyclopenta[c]furan-6-yl)acetate
CID 284597

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The IUPAC name of methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (CID 10586911) is methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.
What is the SMILES notation for methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The canonical SMILES for methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is COC(=O)[C@]12CC(C)(C)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12.
What is the InChIKey of methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The InChIKey is BIEHVPCANXSAKH-MAGOMRGPSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2)5-8-4-9-10(6-18-11(9)15)14(8,7-13)12(16)17-3/h8-10H,4-7H2,1-3H3/t8-,9+,10+,14-/m1/s1.
What are the key properties of methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is sourced from PubChem (CID 10586911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).