(2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one

C20H23NO3 — CID 162880102

IUPAC(2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one
SMILESCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@H]1CC[C@@]3(C)O[C@H]3[C@H]21
InChIInChI=1S/C20H23NO3/c1-19(2)12-9-10-20(3)17(24-20)14(12)15-16(23-19)11-7-5-6-8-13(11)21(4)18(15)22/h5-8,12,14,17H,9-10H2,1-4H3/t12-,14-,17-,20+/m0/s1
InChIKeyGOAAZKVSWQLRQQ-HDDHGUNASA-N
MW325.41 g/mol
LogP3.36
Rot. Bonds

About (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one

(2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one (PubChem CID 162880102) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one.

Molecular Properties

Compound Name(2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one
PubChem CID162880102
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one
SMILESCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@H]1CC[C@@]3(C)O[C@H]3[C@H]21
InChIInChI=1S/C20H23NO3/c1-19(2)12-9-10-20(3)17(24-20)14(12)15-16(23-19)11-7-5-6-8-13(11)21(4)18(15)22/h5-8,12,14,17H,9-10H2,1-4H3/t12-,14-,17-,20+/m0/s1
InChIKeyGOAAZKVSWQLRQQ-HDDHGUNASA-N
XLogP3.36
TPSA43.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one?
The IUPAC name of (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one (CID 162880102) is (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one.
What is the SMILES notation for (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one?
The canonical SMILES for (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one is Cn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@H]1CC[C@@]3(C)O[C@H]3[C@H]21.
What is the InChIKey of (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one?
The InChIKey is GOAAZKVSWQLRQQ-HDDHGUNASA-N. The full InChI is InChI=1S/C20H23NO3/c1-19(2)12-9-10-20(3)17(24-20)14(12)15-16(23-19)11-7-5-6-8-13(11)21(4)18(15)22/h5-8,12,14,17H,9-10H2,1-4H3/t12-,14-,17-,20+/m0/s1.
What are the key properties of (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one?
(2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one has a molecular weight of 325.41 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one is sourced from PubChem (CID 162880102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).