2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

C38H54BrNO7 — CID 614599

IUPAC2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCCCCCCCN(CCCCCCC)CC(OC1(C)OC2OC(CO)C(O)C(O)C2O1)c1cc2ccccc2c2cc(Br)ccc12
InChIInChI=1S/C38H54BrNO7/c1-4-6-8-10-14-20-40(21-15-11-9-7-5-2)24-32(45-38(3)46-36-35(43)34(42)33(25-41)44-37(36)47-38)31-22-26-16-12-13-17-28(26)30-23-27(39)18-19-29(30)31/h12-13,16-19,22-23,32-37,41-43H,4-11,14-15,20-21,24-25H2,1-3H3
InChIKeyQRYAMKBXQHITER-UHFFFAOYSA-N
MW716.75 g/mol
LogP7.58
Rot. Bonds18

About 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (PubChem CID 614599) has the molecular formula C38H54BrNO7 and a molecular weight of 716.75 g/mol. Its IUPAC name is 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.

Molecular Properties

Compound Name2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
PubChem CID614599
Molecular FormulaC38H54BrNO7
Molecular Weight716.75 g/mol
Exact Mass715.31
IUPAC Name2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCCCCCCCN(CCCCCCC)CC(OC1(C)OC2OC(CO)C(O)C(O)C2O1)c1cc2ccccc2c2cc(Br)ccc12
InChIInChI=1S/C38H54BrNO7/c1-4-6-8-10-14-20-40(21-15-11-9-7-5-2)24-32(45-38(3)46-36-35(43)34(42)33(25-41)44-37(36)47-38)31-22-26-16-12-13-17-28(26)30-23-27(39)18-19-29(30)31/h12-13,16-19,22-23,32-37,41-43H,4-11,14-15,20-21,24-25H2,1-3H3
InChIKeyQRYAMKBXQHITER-UHFFFAOYSA-N
XLogP7.58
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
CID 98524912
1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol
CID 90668926
(2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 11277001
1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol
CID 90668949
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol
CID 22859364
heptane;phenanthrene
CID 157482146
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
1-(7-bromonaphthalen-1-yl)hexan-1-ol
CID 102243585
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 10564691
benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 18633902
benzyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[tetradecanoyl(tetradecyl)amino]oxan-3-yl]carbamate
CID 18633914

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The IUPAC name of 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (CID 614599) is 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.
What is the SMILES notation for 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The canonical SMILES for 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is CCCCCCCN(CCCCCCC)CC(OC1(C)OC2OC(CO)C(O)C(O)C2O1)c1cc2ccccc2c2cc(Br)ccc12.
What is the InChIKey of 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The InChIKey is QRYAMKBXQHITER-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54BrNO7/c1-4-6-8-10-14-20-40(21-15-11-9-7-5-2)24-32(45-38(3)46-36-35(43)34(42)33(25-41)44-37(36)47-38)31-22-26-16-12-13-17-28(26)30-23-27(39)18-19-29(30)31/h12-13,16-19,22-23,32-37,41-43H,4-11,14-15,20-21,24-25H2,1-3H3.
What are the key properties of 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol has a molecular weight of 716.75 g/mol, XLogP of 7.58, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is sourced from PubChem (CID 614599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).