methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate

C13H18O3 — CID 135055519

IUPACmethyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=CC[C@]2(C)COC[C@H]12
InChIInChI=1S/C13H18O3/c1-9-6-10(12(14)15-3)4-5-13(2)8-16-7-11(9)13/h4,11H,1,5-8H2,2-3H3/t11-,13-/m1/s1
InChIKeyBQNSWBMIFMXZAF-DGCLKSJQSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds1

About methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate

methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate (PubChem CID 135055519) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
PubChem CID135055519
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=CC[C@]2(C)COC[C@H]12
InChIInChI=1S/C13H18O3/c1-9-6-10(12(14)15-3)4-5-13(2)8-16-7-11(9)13/h4,11H,1,5-8H2,2-3H3/t11-,13-/m1/s1
InChIKeyBQNSWBMIFMXZAF-DGCLKSJQSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5281437
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CID 161721
(-)-Eremanthin
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CID 73440
Sedanolide
CID 5018391
Aromaticin
CID 282529
Tomentosin
CID 155173
Drimenin
CID 442202
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The IUPAC name of methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate (CID 135055519) is methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate is C=C1CC(C(=O)OC)=CC[C@]2(C)COC[C@H]12.
What is the InChIKey of methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The InChIKey is BQNSWBMIFMXZAF-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-6-10(12(14)15-3)4-5-13(2)8-16-7-11(9)13/h4,11H,1,5-8H2,2-3H3/t11-,13-/m1/s1.
What are the key properties of methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate is sourced from PubChem (CID 135055519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).