(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one

C27H31ClN2O5 — CID 130354824

IUPAC(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCN3CC4(COC4)C3)cc1[C@H]1OCC(C)(C)[C@H]12
InChIInChI=1S/C27H31ClN2O5/c1-16(31)19-10-30-21(9-22(19)32)17-7-20(28)23(8-18(17)24-25(30)26(2,3)13-35-24)34-6-4-5-29-11-27(12-29)14-33-15-27/h7-10,24-25H,4-6,11-15H2,1-3H3/t24-,25+/m1/s1
InChIKeyLVQIYYOLJHUFIL-RPBOFIJWSA-N
MW499.01 g/mol
LogP4.12
Rot. Bonds6

About (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one

(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one (PubChem CID 130354824) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one.

Molecular Properties

Compound Name(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
PubChem CID130354824
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Name(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCN3CC4(COC4)C3)cc1[C@H]1OCC(C)(C)[C@H]12
InChIInChI=1S/C27H31ClN2O5/c1-16(31)19-10-30-21(9-22(19)32)17-7-20(28)23(8-18(17)24-25(30)26(2,3)13-35-24)34-6-4-5-29-11-27(12-29)14-33-15-27/h7-10,24-25H,4-6,11-15H2,1-3H3/t24-,25+/m1/s1
InChIKeyLVQIYYOLJHUFIL-RPBOFIJWSA-N
XLogP4.12
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The IUPAC name of (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one (CID 130354824) is (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one.
What is the SMILES notation for (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The canonical SMILES for (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one is CC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCN3CC4(COC4)C3)cc1[C@H]1OCC(C)(C)[C@H]12.
What is the InChIKey of (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The InChIKey is LVQIYYOLJHUFIL-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-16(31)19-10-30-21(9-22(19)32)17-7-20(28)23(8-18(17)24-25(30)26(2,3)13-35-24)34-6-4-5-29-11-27(12-29)14-33-15-27/h7-10,24-25H,4-6,11-15H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one has a molecular weight of 499.01 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one is sourced from PubChem (CID 130354824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).