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

C20H29NO3 — CID 57327673

IUPAC(1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-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]2CN2CCCCC2)[C@@H]13
InChIInChI=1S/C20H29NO3/c1-13-6-9-20-16(13)17-14(7-8-19(20,2)24-20)15(18(22)23-17)12-21-10-4-3-5-11-21/h6,14-17H,3-5,7-12H2,1-2H3/t14-,15-,16+,17-,19-,20+/m0/s1
InChIKeyUHXBZEWVMJPSLK-JMCXLBPQSA-N
MW331.46 g/mol
LogP2.92
Rot. Bonds2

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

(1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one (PubChem CID 57327673) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-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)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
PubChem CID57327673
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-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]2CN2CCCCC2)[C@@H]13
InChIInChI=1S/C20H29NO3/c1-13-6-9-20-16(13)17-14(7-8-19(20,2)24-20)15(18(22)23-17)12-21-10-4-3-5-11-21/h6,14-17H,3-5,7-12H2,1-2H3/t14-,15-,16+,17-,19-,20+/m0/s1
InChIKeyUHXBZEWVMJPSLK-JMCXLBPQSA-N
XLogP2.92
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.92
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)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-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)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-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)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one (CID 57327673) is (1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-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)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-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)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-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]2CN2CCCCC2)[C@@H]13.
What is the InChIKey of (1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one?
The InChIKey is UHXBZEWVMJPSLK-JMCXLBPQSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13-6-9-20-16(13)17-14(7-8-19(20,2)24-20)15(18(22)23-17)12-21-10-4-3-5-11-21/h6,14-17H,3-5,7-12H2,1-2H3/t14-,15-,16+,17-,19-,20+/m0/s1.
What are the key properties of (1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one?
(1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one has a molecular weight of 331.46 g/mol, XLogP of 2.92, 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)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one is sourced from PubChem (CID 57327673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).