dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate

C14H22O5 — CID 25172138

IUPACdimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](O)[C@H]2CCC[C@@H]21
InChIInChI=1S/C14H22O5/c1-18-13(16)10-6-7-11(14(17)19-2)12(15)9-5-3-4-8(9)10/h8-12,15H,3-7H2,1-2H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyBTHGFXJWUNEDES-KKJSVHSVSA-N
MW270.32 g/mol
LogP1.14
Rot. Bonds2

About dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate

dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate (PubChem CID 25172138) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate
PubChem CID25172138
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namedimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](O)[C@H]2CCC[C@@H]21
InChIInChI=1S/C14H22O5/c1-18-13(16)10-6-7-11(14(17)19-2)12(15)9-5-3-4-8(9)10/h8-12,15H,3-7H2,1-2H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyBTHGFXJWUNEDES-KKJSVHSVSA-N
XLogP1.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate with MolForge

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Related Compounds

trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1S)-2-methoxycyclopentane-1-carboxylate
CID 59162842
methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 131002833
methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-5-carboxylate
CID 12741296
methyl 4-methylbicyclo[3.3.2]decane-2-carboxylate
CID 143331432
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate?
The IUPAC name of dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate (CID 25172138) is dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate is COC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](O)[C@H]2CCC[C@@H]21.
What is the InChIKey of dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate?
The InChIKey is BTHGFXJWUNEDES-KKJSVHSVSA-N. The full InChI is InChI=1S/C14H22O5/c1-18-13(16)10-6-7-11(14(17)19-2)12(15)9-5-3-4-8(9)10/h8-12,15H,3-7H2,1-2H3/t8-,9-,10-,11+,12+/m0/s1.
What are the key properties of dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate?
dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate has a molecular weight of 270.32 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 (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate is sourced from PubChem (CID 25172138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).