dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate

C14H22O5 — CID 134905751

IUPACdimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CCCC[C@]2(O)[C@@H](C(=O)OC)C1
InChIInChI=1S/C14H22O5/c1-18-12(15)9-7-10-5-3-4-6-14(10,17)11(8-9)13(16)19-2/h9-11,17H,3-8H2,1-2H3/t9-,10+,11+,14+/m0/s1
InChIKeyJIVKOXRFPGIXGF-ICUOPCATSA-N
MW270.32 g/mol
LogP1.28
Rot. Bonds2

About dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate

dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate (PubChem CID 134905751) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate
PubChem CID134905751
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namedimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CCCC[C@]2(O)[C@@H](C(=O)OC)C1
InChIInChI=1S/C14H22O5/c1-18-12(15)9-7-10-5-3-4-6-14(10,17)11(8-9)13(16)19-2/h9-11,17H,3-8H2,1-2H3/t9-,10+,11+,14+/m0/s1
InChIKeyJIVKOXRFPGIXGF-ICUOPCATSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate (CID 134905751) is dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate is COC(=O)[C@H]1C[C@H]2CCCC[C@]2(O)[C@@H](C(=O)OC)C1.
What is the InChIKey of dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate?
The InChIKey is JIVKOXRFPGIXGF-ICUOPCATSA-N. The full InChI is InChI=1S/C14H22O5/c1-18-12(15)9-7-10-5-3-4-6-14(10,17)11(8-9)13(16)19-2/h9-11,17H,3-8H2,1-2H3/t9-,10+,11+,14+/m0/s1.
What are the key properties of dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate?
dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate is sourced from PubChem (CID 134905751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).