[2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate

C42H40I2O10 — CID 157186641

IUPAC[2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(OC(=O)OC(C)(C)C)ccc2c1C3c1cc(I)cc(I)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C42H40I2O10/c1-40(2,3)52-37(45)48-25-12-14-27-22(18-25)10-16-31-33(27)35(29-20-24(43)21-30(44)36(29)51-39(47)54-42(7,8)9)34-28-15-13-26(49-38(46)53-41(4,5)6)19-23(28)11-17-32(34)50-31/h10-21,35H,1-9H3
InChIKeyVWPYFZYFAXYJAE-UHFFFAOYSA-N
MW958.58 g/mol
LogP12.43
Rot. Bonds4

About [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate

[2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate (PubChem CID 157186641) has the molecular formula C42H40I2O10 and a molecular weight of 958.58 g/mol. Its IUPAC name is [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate
PubChem CID157186641
Molecular FormulaC42H40I2O10
Molecular Weight958.58 g/mol
Exact Mass958.07
IUPAC Name[2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(OC(=O)OC(C)(C)C)ccc2c1C3c1cc(I)cc(I)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C42H40I2O10/c1-40(2,3)52-37(45)48-25-12-14-27-22(18-25)10-16-31-33(27)35(29-20-24(43)21-30(44)36(29)51-39(47)54-42(7,8)9)34-28-15-13-26(49-38(46)53-41(4,5)6)19-23(28)11-17-32(34)50-31/h10-21,35H,1-9H3
InChIKeyVWPYFZYFAXYJAE-UHFFFAOYSA-N
XLogP12.43
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.58
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate?
The IUPAC name of [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate (CID 157186641) is [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate.
What is the SMILES notation for [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate?
The canonical SMILES for [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(OC(=O)OC(C)(C)C)ccc2c1C3c1cc(I)cc(I)c1OC(=O)OC(C)(C)C.
What is the InChIKey of [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate?
The InChIKey is VWPYFZYFAXYJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40I2O10/c1-40(2,3)52-37(45)48-25-12-14-27-22(18-25)10-16-31-33(27)35(29-20-24(43)21-30(44)36(29)51-39(47)54-42(7,8)9)34-28-15-13-26(49-38(46)53-41(4,5)6)19-23(28)11-17-32(34)50-31/h10-21,35H,1-9H3.
What are the key properties of [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate?
[2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate has a molecular weight of 958.58 g/mol, XLogP of 12.43, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7,19-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-2-yl]-4,6-diiodophenyl] tert-butyl carbonate is sourced from PubChem (CID 157186641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).