(1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one

C23H29NO4 — CID 100995553

IUPAC(1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
SMILESCC1=C(C(=O)N2C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]32)C4(C)C)C(=O)C2C3CCC(C3)C12
InChIInChI=1S/C23H29NO4/c1-10-14-11-5-6-12(9-11)16(14)17(25)15(10)20(26)24-19-18(28-21(24)27)13-7-8-23(19,4)22(13,2)3/h11-14,16,18-19H,5-9H2,1-4H3/t11?,12?,13-,14?,16?,18-,19-,23+/m1/s1
InChIKeyNOXSPFJPIDQMKC-IIEZMPBTSA-N
MW383.49 g/mol
LogP3.72
Rot. Bonds1

About (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one

(1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 100995553) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
PubChem CID100995553
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
SMILESCC1=C(C(=O)N2C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]32)C4(C)C)C(=O)C2C3CCC(C3)C12
InChIInChI=1S/C23H29NO4/c1-10-14-11-5-6-12(9-11)16(14)17(25)15(10)20(26)24-19-18(28-21(24)27)13-7-8-23(19,4)22(13,2)3/h11-14,16,18-19H,5-9H2,1-4H3/t11?,12?,13-,14?,16?,18-,19-,23+/m1/s1
InChIKeyNOXSPFJPIDQMKC-IIEZMPBTSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one (CID 100995553) is (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one is CC1=C(C(=O)N2C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]32)C4(C)C)C(=O)C2C3CCC(C3)C12.
What is the InChIKey of (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is NOXSPFJPIDQMKC-IIEZMPBTSA-N. The full InChI is InChI=1S/C23H29NO4/c1-10-14-11-5-6-12(9-11)16(14)17(25)15(10)20(26)24-19-18(28-21(24)27)13-7-8-23(19,4)22(13,2)3/h11-14,16,18-19H,5-9H2,1-4H3/t11?,12?,13-,14?,16?,18-,19-,23+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
(1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 383.49 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 100995553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).