tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate

C20H22O12 — CID 90732237

IUPACtetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C(C(=O)OC)[C@H]2C(C(=O)OC)=C(OC(C)=O)[C@H](C(=O)OC)[C@@H]12
InChIInChI=1S/C20H22O12/c1-7(21)31-15-11(17(23)27-3)9-10(12(15)18(24)28-4)14(20(26)30-6)16(32-8(2)22)13(9)19(25)29-5/h9-11,14H,1-6H3/t9-,10+,11+,14?/m0/s1
InChIKeyDYULNEUBJKSXLB-XBZGWKTJSA-N
MW454.38 g/mol
LogP-0.20
Rot. Bonds6

About tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate

tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 90732237) has the molecular formula C20H22O12 and a molecular weight of 454.38 g/mol. Its IUPAC name is tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
PubChem CID90732237
Molecular FormulaC20H22O12
Molecular Weight454.38 g/mol
Exact Mass454.11
IUPAC Nametetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C(C(=O)OC)[C@H]2C(C(=O)OC)=C(OC(C)=O)[C@H](C(=O)OC)[C@@H]12
InChIInChI=1S/C20H22O12/c1-7(21)31-15-11(17(23)27-3)9-10(12(15)18(24)28-4)14(20(26)30-6)16(32-8(2)22)13(9)19(25)29-5/h9-11,14H,1-6H3/t9-,10+,11+,14?/m0/s1
InChIKeyDYULNEUBJKSXLB-XBZGWKTJSA-N
XLogP-0.20
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (CID 90732237) is tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is COC(=O)C1=C(OC(C)=O)C(C(=O)OC)[C@H]2C(C(=O)OC)=C(OC(C)=O)[C@H](C(=O)OC)[C@@H]12.
What is the InChIKey of tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is DYULNEUBJKSXLB-XBZGWKTJSA-N. The full InChI is InChI=1S/C20H22O12/c1-7(21)31-15-11(17(23)27-3)9-10(12(15)18(24)28-4)14(20(26)30-6)16(32-8(2)22)13(9)19(25)29-5/h9-11,14H,1-6H3/t9-,10+,11+,14?/m0/s1.
What are the key properties of tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 454.38 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 90732237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).