methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate

C14H22O2 — CID 135038616

IUPACmethyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)C(C)=CC[C@]2(C)[C@@H]1C
InChIInChI=1S/C14H22O2/c1-9-6-7-13(3)10(2)11(12(15)16-5)8-14(9,13)4/h6,10-11H,7-8H2,1-5H3/t10-,11+,13-,14-/m1/s1
InChIKeyDSGCISHAQCNVPN-ZMJPVWNMSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds1

About methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate

methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate (PubChem CID 135038616) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate
PubChem CID135038616
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)C(C)=CC[C@]2(C)[C@@H]1C
InChIInChI=1S/C14H22O2/c1-9-6-7-13(3)10(2)11(12(15)16-5)8-14(9,13)4/h6,10-11H,7-8H2,1-5H3/t10-,11+,13-,14-/m1/s1
InChIKeyDSGCISHAQCNVPN-ZMJPVWNMSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
Dehydroherbadysinolide
CID 15884891
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
1-Deoxypentalenate
CID 70678894
Silphinene-15-oate
CID 170835690
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate?
The IUPAC name of methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate (CID 135038616) is methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate?
The canonical SMILES for methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate is COC(=O)[C@H]1C[C@]2(C)C(C)=CC[C@]2(C)[C@@H]1C.
What is the InChIKey of methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate?
The InChIKey is DSGCISHAQCNVPN-ZMJPVWNMSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-6-7-13(3)10(2)11(12(15)16-5)8-14(9,13)4/h6,10-11H,7-8H2,1-5H3/t10-,11+,13-,14-/m1/s1.
What are the key properties of methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate?
methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate is sourced from PubChem (CID 135038616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).