dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate

C18H28O6 — CID 102180151

IUPACdimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C18H28O6/c1-11-9-18(14(19)22-5,15(20)23-6)10-12(11)17(4)8-7-13(24-17)16(2,3)21/h12-13,21H,1,7-10H2,2-6H3/t12-,13+,17-/m0/s1
InChIKeyGMCBMXBTCHNWRV-AHIWAGSCSA-N
MW340.42 g/mol
LogP1.99
Rot. Bonds4

About dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate

dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 102180151) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID102180151
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namedimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C18H28O6/c1-11-9-18(14(19)22-5,15(20)23-6)10-12(11)17(4)8-7-13(24-17)16(2,3)21/h12-13,21H,1,7-10H2,2-6H3/t12-,13+,17-/m0/s1
InChIKeyGMCBMXBTCHNWRV-AHIWAGSCSA-N
XLogP1.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 102180151) is dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is GMCBMXBTCHNWRV-AHIWAGSCSA-N. The full InChI is InChI=1S/C18H28O6/c1-11-9-18(14(19)22-5,15(20)23-6)10-12(11)17(4)8-7-13(24-17)16(2,3)21/h12-13,21H,1,7-10H2,2-6H3/t12-,13+,17-/m0/s1.
What are the key properties of dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102180151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).