(2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione

C16H21NO6 — CID 71089029

IUPAC(2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
SMILESCC1(C)O[C@@H]2C3CC(C4C(=O)N(CC(=O)CCO)C(=O)C43)[C@@H]2O1
InChIInChI=1S/C16H21NO6/c1-16(2)22-12-8-5-9(13(12)23-16)11-10(8)14(20)17(15(11)21)6-7(19)3-4-18/h8-13,18H,3-6H2,1-2H3/t8?,9?,10?,11?,12-,13+
InChIKeyHKWOLWSQWJVIDO-AALLWRQTSA-N
MW323.35 g/mol
LogP-0.29
Rot. Bonds4

About (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione

(2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione (PubChem CID 71089029) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione.

Molecular Properties

Compound Name(2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
PubChem CID71089029
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
SMILESCC1(C)O[C@@H]2C3CC(C4C(=O)N(CC(=O)CCO)C(=O)C43)[C@@H]2O1
InChIInChI=1S/C16H21NO6/c1-16(2)22-12-8-5-9(13(12)23-16)11-10(8)14(20)17(15(11)21)6-7(19)3-4-18/h8-13,18H,3-6H2,1-2H3/t8?,9?,10?,11?,12-,13+
InChIKeyHKWOLWSQWJVIDO-AALLWRQTSA-N
XLogP-0.29
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?
The IUPAC name of (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione (CID 71089029) is (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione.
What is the SMILES notation for (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?
The canonical SMILES for (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione is CC1(C)O[C@@H]2C3CC(C4C(=O)N(CC(=O)CCO)C(=O)C43)[C@@H]2O1.
What is the InChIKey of (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?
The InChIKey is HKWOLWSQWJVIDO-AALLWRQTSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2)22-12-8-5-9(13(12)23-16)11-10(8)14(20)17(15(11)21)6-7(19)3-4-18/h8-13,18H,3-6H2,1-2H3/t8?,9?,10?,11?,12-,13+.
What are the key properties of (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?
(2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione has a molecular weight of 323.35 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione is sourced from PubChem (CID 71089029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).