[3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate

C50H58Br2O12 — CID 10581866

IUPAC[3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate
SMILESCCCCOCCOc1cc2c(OCOC)c(Br)cc(OC(=O)C(C)C)c2c2c1ccc1ccc3c(OCCOCCCC)cc4c(OCOC)c(Br)cc(OC(=O)C(C)C)c4c3c12
InChIInChI=1S/C50H58Br2O12/c1-9-11-17-57-19-21-59-38-23-34-43(40(63-49(53)29(3)4)25-36(51)47(34)61-27-55-7)45-32(38)15-13-31-14-16-33-39(60-22-20-58-18-12-10-2)24-35-44(46(33)42(31)45)41(64-50(54)30(5)6)26-37(52)48(35)62-28-56-8/h13-16,23-26,29-30H,9-12,17-22,27-28H2,1-8H3
InChIKeyWTSOOEMPAOHFJC-UHFFFAOYSA-N
MW1010.81 g/mol
LogP12.46
Rot. Bonds24

About [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate

[3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate (PubChem CID 10581866) has the molecular formula C50H58Br2O12 and a molecular weight of 1010.81 g/mol. Its IUPAC name is [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate
PubChem CID10581866
Molecular FormulaC50H58Br2O12
Molecular Weight1010.81 g/mol
Exact Mass1008.23
IUPAC Name[3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate
SMILESCCCCOCCOc1cc2c(OCOC)c(Br)cc(OC(=O)C(C)C)c2c2c1ccc1ccc3c(OCCOCCCC)cc4c(OCOC)c(Br)cc(OC(=O)C(C)C)c4c3c12
InChIInChI=1S/C50H58Br2O12/c1-9-11-17-57-19-21-59-38-23-34-43(40(63-49(53)29(3)4)25-36(51)47(34)61-27-55-7)45-32(38)15-13-31-14-16-33-39(60-22-20-58-18-12-10-2)24-35-44(46(33)42(31)45)41(64-50(54)30(5)6)26-37(52)48(35)62-28-56-8/h13-16,23-26,29-30H,9-12,17-22,27-28H2,1-8H3
InChIKeyWTSOOEMPAOHFJC-UHFFFAOYSA-N
XLogP12.46
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.81
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate?
The IUPAC name of [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate (CID 10581866) is [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate.
What is the SMILES notation for [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate?
The canonical SMILES for [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate is CCCCOCCOc1cc2c(OCOC)c(Br)cc(OC(=O)C(C)C)c2c2c1ccc1ccc3c(OCCOCCCC)cc4c(OCOC)c(Br)cc(OC(=O)C(C)C)c4c3c12.
What is the InChIKey of [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate?
The InChIKey is WTSOOEMPAOHFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58Br2O12/c1-9-11-17-57-19-21-59-38-23-34-43(40(63-49(53)29(3)4)25-36(51)47(34)61-27-55-7)45-32(38)15-13-31-14-16-33-39(60-22-20-58-18-12-10-2)24-35-44(46(33)42(31)45)41(64-50(54)30(5)6)26-37(52)48(35)62-28-56-8/h13-16,23-26,29-30H,9-12,17-22,27-28H2,1-8H3.
What are the key properties of [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate?
[3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate has a molecular weight of 1010.81 g/mol, XLogP of 12.46, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,14-dibromo-6,11-bis(2-butoxyethoxy)-4,13-bis(methoxymethoxy)-16-(2-methylpropanoyloxy)hexahelicen-1-yl] 2-methylpropanoate is sourced from PubChem (CID 10581866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).