(1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one

C28H28ClNO3 — CID 162677335

IUPAC(1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one
SMILESCC(C)=CC[C@]1(C)Oc2c(-c3ccc(C)cc3)c(Cl)[nH]c(=O)c2[C@H]2c3ccccc3OC[C@H]21
InChIInChI=1S/C28H28ClNO3/c1-16(2)13-14-28(4)20-15-32-21-8-6-5-7-19(21)23(20)24-25(33-28)22(26(29)30-27(24)31)18-11-9-17(3)10-12-18/h5-13,20,23H,14-15H2,1-4H3,(H,30,31)/t20-,23+,28+/m1/s1
InChIKeyBHAAKQCQQGXXIP-CRDCFYADSA-N
MW461.99 g/mol
LogP6.65
Rot. Bonds3

About (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one

(1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one (PubChem CID 162677335) has the molecular formula C28H28ClNO3 and a molecular weight of 461.99 g/mol. Its IUPAC name is (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one.

Molecular Properties

Compound Name(1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one
PubChem CID162677335
Molecular FormulaC28H28ClNO3
Molecular Weight461.99 g/mol
Exact Mass461.18
IUPAC Name(1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one
SMILESCC(C)=CC[C@]1(C)Oc2c(-c3ccc(C)cc3)c(Cl)[nH]c(=O)c2[C@H]2c3ccccc3OC[C@H]21
InChIInChI=1S/C28H28ClNO3/c1-16(2)13-14-28(4)20-15-32-21-8-6-5-7-19(21)23(20)24-25(33-28)22(26(29)30-27(24)31)18-11-9-17(3)10-12-18/h5-13,20,23H,14-15H2,1-4H3,(H,30,31)/t20-,23+,28+/m1/s1
InChIKeyBHAAKQCQQGXXIP-CRDCFYADSA-N
XLogP6.65
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one?
The IUPAC name of (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one (CID 162677335) is (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one.
What is the SMILES notation for (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one?
The canonical SMILES for (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one is CC(C)=CC[C@]1(C)Oc2c(-c3ccc(C)cc3)c(Cl)[nH]c(=O)c2[C@H]2c3ccccc3OC[C@H]21.
What is the InChIKey of (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one?
The InChIKey is BHAAKQCQQGXXIP-CRDCFYADSA-N. The full InChI is InChI=1S/C28H28ClNO3/c1-16(2)13-14-28(4)20-15-32-21-8-6-5-7-19(21)23(20)24-25(33-28)22(26(29)30-27(24)31)18-11-9-17(3)10-12-18/h5-13,20,23H,14-15H2,1-4H3,(H,30,31)/t20-,23+,28+/m1/s1.
What are the key properties of (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one?
(1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one has a molecular weight of 461.99 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S)-5-chloro-9-methyl-9-(3-methylbut-2-enyl)-6-(4-methylphenyl)-8,12-dioxa-4-azatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),5,13,15,17-pentaen-3-one is sourced from PubChem (CID 162677335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).