2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate

C40H44O13 — CID 99670569

IUPAC2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate
SMILESC[C@@H]1CC[C@@H]2[C@](C)(COC(=O)c3ccco3)[C@@H](OC(=O)c3ccco3)CC[C@]2(C)[C@]12CC[C@@](CCOC(=O)c1ccco1)(COC(=O)c1ccco1)O2
InChIInChI=1S/C40H44O13/c1-26-12-13-31-37(2,24-50-34(42)28-9-5-20-46-28)32(52-36(44)30-11-7-22-48-30)14-15-38(31,3)40(26)17-16-39(53-40,25-51-35(43)29-10-6-21-47-29)18-23-49-33(41)27-8-4-19-45-27/h4-11,19-22,26,31-32H,12-18,23-25H2,1-3H3/t26-,31-,32+,37+,38+,39-,40+/m1/s1
InChIKeyQFDJPLKWDYQMLQ-AZNKXKDXSA-N
MW732.78 g/mol
LogP7.69
Rot. Bonds12

About 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate

2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate (PubChem CID 99670569) has the molecular formula C40H44O13 and a molecular weight of 732.78 g/mol. Its IUPAC name is 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate.

Molecular Properties

Compound Name2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate
PubChem CID99670569
Molecular FormulaC40H44O13
Molecular Weight732.78 g/mol
Exact Mass732.28
IUPAC Name2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate
SMILESC[C@@H]1CC[C@@H]2[C@](C)(COC(=O)c3ccco3)[C@@H](OC(=O)c3ccco3)CC[C@]2(C)[C@]12CC[C@@](CCOC(=O)c1ccco1)(COC(=O)c1ccco1)O2
InChIInChI=1S/C40H44O13/c1-26-12-13-31-37(2,24-50-34(42)28-9-5-20-46-28)32(52-36(44)30-11-7-22-48-30)14-15-38(31,3)40(26)17-16-39(53-40,25-51-35(43)29-10-6-21-47-29)18-23-49-33(41)27-8-4-19-45-27/h4-11,19-22,26,31-32H,12-18,23-25H2,1-3H3/t26-,31-,32+,37+,38+,39-,40+/m1/s1
InChIKeyQFDJPLKWDYQMLQ-AZNKXKDXSA-N
XLogP7.69
TPSA166.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate?
The IUPAC name of 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate (CID 99670569) is 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate.
What is the SMILES notation for 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate?
The canonical SMILES for 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate is C[C@@H]1CC[C@@H]2[C@](C)(COC(=O)c3ccco3)[C@@H](OC(=O)c3ccco3)CC[C@]2(C)[C@]12CC[C@@](CCOC(=O)c1ccco1)(COC(=O)c1ccco1)O2.
What is the InChIKey of 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate?
The InChIKey is QFDJPLKWDYQMLQ-AZNKXKDXSA-N. The full InChI is InChI=1S/C40H44O13/c1-26-12-13-31-37(2,24-50-34(42)28-9-5-20-46-28)32(52-36(44)30-11-7-22-48-30)14-15-38(31,3)40(26)17-16-39(53-40,25-51-35(43)29-10-6-21-47-29)18-23-49-33(41)27-8-4-19-45-27/h4-11,19-22,26,31-32H,12-18,23-25H2,1-3H3/t26-,31-,32+,37+,38+,39-,40+/m1/s1.
What are the key properties of 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate?
2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate has a molecular weight of 732.78 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate is sourced from PubChem (CID 99670569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).