(5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol

C16H34N4O4 — CID 159148624

IUPAC(5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol
SMILESCON1CCNCCN([C@@H]2COC(C)(C)OC[C@H]2O)CCNCC1
InChIInChI=1S/C16H34N4O4/c1-16(2)23-12-14(15(21)13-24-16)19-8-4-17-6-10-20(22-3)11-7-18-5-9-19/h14-15,17-18,21H,4-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyLHLWKBOEIZNRHZ-HUUCEWRRSA-N
MW346.47 g/mol
LogP-1.14
Rot. Bonds2

About (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol

(5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol (PubChem CID 159148624) has the molecular formula C16H34N4O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol.

Molecular Properties

Compound Name(5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol
PubChem CID159148624
Molecular FormulaC16H34N4O4
Molecular Weight346.47 g/mol
Exact Mass346.26
IUPAC Name(5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol
SMILESCON1CCNCCN([C@@H]2COC(C)(C)OC[C@H]2O)CCNCC1
InChIInChI=1S/C16H34N4O4/c1-16(2)23-12-14(15(21)13-24-16)19-8-4-17-6-10-20(22-3)11-7-18-5-9-19/h14-15,17-18,21H,4-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyLHLWKBOEIZNRHZ-HUUCEWRRSA-N
XLogP-1.14
TPSA78.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol?
The IUPAC name of (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol (CID 159148624) is (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol.
What is the SMILES notation for (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol?
The canonical SMILES for (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol is CON1CCNCCN([C@@H]2COC(C)(C)OC[C@H]2O)CCNCC1.
What is the InChIKey of (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol?
The InChIKey is LHLWKBOEIZNRHZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H34N4O4/c1-16(2)23-12-14(15(21)13-24-16)19-8-4-17-6-10-20(22-3)11-7-18-5-9-19/h14-15,17-18,21H,4-13H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol?
(5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol has a molecular weight of 346.47 g/mol, XLogP of -1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(7-methoxy-1,4,7,10-tetrazacyclododec-1-yl)-2,2-dimethyl-1,3-dioxepan-5-ol is sourced from PubChem (CID 159148624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).