dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate

C16H18O5 — CID 134889510

IUPACdimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(O)C=C[C@H]1[C@H]1CC=CC[C@H]12
InChIInChI=1S/C16H18O5/c1-20-14(17)12-10-7-8-16(19,13(12)15(18)21-2)11-6-4-3-5-9(10)11/h3-4,7-11,19H,5-6H2,1-2H3/t9-,10+,11-,16+/m1/s1
InChIKeyBVCPHAWOUUMXMH-IDYSPNNHSA-N
MW290.32 g/mol
LogP1.14
Rot. Bonds2

About dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate

dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate (PubChem CID 134889510) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
PubChem CID134889510
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namedimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(O)C=C[C@H]1[C@H]1CC=CC[C@H]12
InChIInChI=1S/C16H18O5/c1-20-14(17)12-10-7-8-16(19,13(12)15(18)21-2)11-6-4-3-5-9(10)11/h3-4,7-11,19H,5-6H2,1-2H3/t9-,10+,11-,16+/m1/s1
InChIKeyBVCPHAWOUUMXMH-IDYSPNNHSA-N
XLogP1.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Eunicea sesquiterpenoid 6
CID 11523156
(4aS,6R,11E,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid
CID 156020506
bisaborosaol F
CID 162868516
Bisaborosaol A
CID 195819
(1S,4aS,6R,11E,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid
CID 156017452
methyl (4R)-4-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate
CID 101635419
methyl (4R)-4-[(2S)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 101636135
Microeunicellol A
CID 156581081
Microeunicellol B
CID 156581082
(3S,8S,8aS)-3-methoxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 162867904
methyl (4R)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carboxylate
CID 162921745
(7E,11E)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid
CID 168276937

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate (CID 134889510) is dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(O)C=C[C@H]1[C@H]1CC=CC[C@H]12.
What is the InChIKey of dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The InChIKey is BVCPHAWOUUMXMH-IDYSPNNHSA-N. The full InChI is InChI=1S/C16H18O5/c1-20-14(17)12-10-7-8-16(19,13(12)15(18)21-2)11-6-4-3-5-9(10)11/h3-4,7-11,19H,5-6H2,1-2H3/t9-,10+,11-,16+/m1/s1.
What are the key properties of dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate is sourced from PubChem (CID 134889510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).