(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol

C38H57BrO7 — CID 118086842

IUPAC(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2ccc(Br)c(Cc3ccc4c(c3)CCCO4)c2)C(OCCCC)[C@@H](OCCCC)C1OCCCC
InChIInChI=1S/C38H57BrO7/c1-5-9-19-41-27-34-35(43-20-10-6-2)36(44-21-11-7-3)37(45-22-12-8-4)38(40,46-34)31-16-17-32(39)30(26-31)25-28-15-18-33-29(24-28)14-13-23-42-33/h15-18,24,26,34-37,40H,5-14,19-23,25,27H2,1-4H3/t34-,35?,36+,37?,38?/m1/s1
InChIKeyRKDYDMZCSQJFNZ-AZMQLRIISA-N
MW705.77 g/mol
LogP8.28
Rot. Bonds20

About (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol

(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol (PubChem CID 118086842) has the molecular formula C38H57BrO7 and a molecular weight of 705.77 g/mol. Its IUPAC name is (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol
PubChem CID118086842
Molecular FormulaC38H57BrO7
Molecular Weight705.77 g/mol
Exact Mass704.33
IUPAC Name(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2ccc(Br)c(Cc3ccc4c(c3)CCCO4)c2)C(OCCCC)[C@@H](OCCCC)C1OCCCC
InChIInChI=1S/C38H57BrO7/c1-5-9-19-41-27-34-35(43-20-10-6-2)36(44-21-11-7-3)37(45-22-12-8-4)38(40,46-34)31-16-17-32(39)30(26-31)25-28-15-18-33-29(24-28)14-13-23-42-33/h15-18,24,26,34-37,40H,5-14,19-23,25,27H2,1-4H3/t34-,35?,36+,37?,38?/m1/s1
InChIKeyRKDYDMZCSQJFNZ-AZMQLRIISA-N
XLogP8.28
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.77
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol?
The IUPAC name of (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol (CID 118086842) is (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol.
What is the SMILES notation for (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol?
The canonical SMILES for (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol is CCCCOC[C@H]1OC(O)(c2ccc(Br)c(Cc3ccc4c(c3)CCCO4)c2)C(OCCCC)[C@@H](OCCCC)C1OCCCC.
What is the InChIKey of (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol?
The InChIKey is RKDYDMZCSQJFNZ-AZMQLRIISA-N. The full InChI is InChI=1S/C38H57BrO7/c1-5-9-19-41-27-34-35(43-20-10-6-2)36(44-21-11-7-3)37(45-22-12-8-4)38(40,46-34)31-16-17-32(39)30(26-31)25-28-15-18-33-29(24-28)14-13-23-42-33/h15-18,24,26,34-37,40H,5-14,19-23,25,27H2,1-4H3/t34-,35?,36+,37?,38?/m1/s1.
What are the key properties of (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol?
(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol has a molecular weight of 705.77 g/mol, XLogP of 8.28, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol is sourced from PubChem (CID 118086842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).