(1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

C17H25NO3 — CID 11870561

IUPAC(1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
SMILESCC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN(C)C)[C@@H]13
InChIInChI=1S/C17H25NO3/c1-10-5-8-17-13(10)14-11(6-7-16(17,2)21-17)12(9-18(3)4)15(19)20-14/h5,11-14H,6-9H2,1-4H3/t11-,12-,13+,14-,16-,17+/m0/s1
InChIKeyQPLBGBUETBAFIV-MYDCDKHLSA-N
MW291.39 g/mol
LogP1.99
Rot. Bonds2

About (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

(1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one (PubChem CID 11870561) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one.

Molecular Properties

Compound Name(1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
PubChem CID11870561
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
SMILESCC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN(C)C)[C@@H]13
InChIInChI=1S/C17H25NO3/c1-10-5-8-17-13(10)14-11(6-7-16(17,2)21-17)12(9-18(3)4)15(19)20-14/h5,11-14H,6-9H2,1-4H3/t11-,12-,13+,14-,16-,17+/m0/s1
InChIKeyQPLBGBUETBAFIV-MYDCDKHLSA-N
XLogP1.99
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one?
The IUPAC name of (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one (CID 11870561) is (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one.
What is the SMILES notation for (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one?
The canonical SMILES for (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one is CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN(C)C)[C@@H]13.
What is the InChIKey of (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one?
The InChIKey is QPLBGBUETBAFIV-MYDCDKHLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-5-8-17-13(10)14-11(6-7-16(17,2)21-17)12(9-18(3)4)15(19)20-14/h5,11-14H,6-9H2,1-4H3/t11-,12-,13+,14-,16-,17+/m0/s1.
What are the key properties of (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one?
(1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one has a molecular weight of 291.39 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7R,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one is sourced from PubChem (CID 11870561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).