2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate

C52H60O9 — CID 3832056

IUPAC2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCC1(COC(=O)c2ccccc2C)CCC2(O1)C(C)CCC1C(C)(COC(=O)c3ccccc3C)C(OC(=O)c3ccccc3C)CCC12C
InChIInChI=1S/C52H60O9/c1-34-16-8-12-20-39(34)45(53)57-31-30-51(33-59-47(55)41-22-14-10-18-36(41)3)28-29-52(61-51)38(5)24-25-43-49(6,32-58-46(54)40-21-13-9-17-35(40)2)44(26-27-50(43,52)7)60-48(56)42-23-15-11-19-37(42)4/h8-23,38,43-44H,24-33H2,1-7H3
InChIKeyOCBCWMPNUOYPRF-UHFFFAOYSA-N
MW829.04 g/mol
LogP10.55
Rot. Bonds12

About 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate

2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate (PubChem CID 3832056) has the molecular formula C52H60O9 and a molecular weight of 829.04 g/mol. Its IUPAC name is 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate.

Molecular Properties

Compound Name2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
PubChem CID3832056
Molecular FormulaC52H60O9
Molecular Weight829.04 g/mol
Exact Mass828.42
IUPAC Name2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCC1(COC(=O)c2ccccc2C)CCC2(O1)C(C)CCC1C(C)(COC(=O)c3ccccc3C)C(OC(=O)c3ccccc3C)CCC12C
InChIInChI=1S/C52H60O9/c1-34-16-8-12-20-39(34)45(53)57-31-30-51(33-59-47(55)41-22-14-10-18-36(41)3)28-29-52(61-51)38(5)24-25-43-49(6,32-58-46(54)40-21-13-9-17-35(40)2)44(26-27-50(43,52)7)60-48(56)42-23-15-11-19-37(42)4/h8-23,38,43-44H,24-33H2,1-7H3
InChIKeyOCBCWMPNUOYPRF-UHFFFAOYSA-N
XLogP10.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.04
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate?
The IUPAC name of 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate (CID 3832056) is 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate.
What is the SMILES notation for 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate?
The canonical SMILES for 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCCC1(COC(=O)c2ccccc2C)CCC2(O1)C(C)CCC1C(C)(COC(=O)c3ccccc3C)C(OC(=O)c3ccccc3C)CCC12C.
What is the InChIKey of 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate?
The InChIKey is OCBCWMPNUOYPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60O9/c1-34-16-8-12-20-39(34)45(53)57-31-30-51(33-59-47(55)41-22-14-10-18-36(41)3)28-29-52(61-51)38(5)24-25-43-49(6,32-58-46(54)40-21-13-9-17-35(40)2)44(26-27-50(43,52)7)60-48(56)42-23-15-11-19-37(42)4/h8-23,38,43-44H,24-33H2,1-7H3.
What are the key properties of 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate?
2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate has a molecular weight of 829.04 g/mol, XLogP of 10.55, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate is sourced from PubChem (CID 3832056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).