ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione

C22H36O4 — CID 142219438

IUPACethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione
SMILESC=C1C(=O)CC2CC(OC)C(C)CCC3OC3(C)CC(=O)C1[C@@H]2C.CC
InChIInChI=1S/C20H30O4.C2H6/c1-11-6-7-18-20(4,24-18)10-16(22)19-12(2)14(9-17(11)23-5)8-15(21)13(19)3;1-2/h11-12,14,17-19H,3,6-10H2,1-2,4-5H3;1-2H3/t11?,12-,14?,17?,18?,19?,20?;/m1./s1
InChIKeyDDOZFQRPNWJUDQ-QKMKAKTFSA-N
MW364.53 g/mol
LogP4.36
Rot. Bonds1

About ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione

ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione (PubChem CID 142219438) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione.

Molecular Properties

Compound Nameethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione
PubChem CID142219438
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Nameethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione
SMILESC=C1C(=O)CC2CC(OC)C(C)CCC3OC3(C)CC(=O)C1[C@@H]2C.CC
InChIInChI=1S/C20H30O4.C2H6/c1-11-6-7-18-20(4,24-18)10-16(22)19-12(2)14(9-17(11)23-5)8-15(21)13(19)3;1-2/h11-12,14,17-19H,3,6-10H2,1-2,4-5H3;1-2H3/t11?,12-,14?,17?,18?,19?,20?;/m1./s1
InChIKeyDDOZFQRPNWJUDQ-QKMKAKTFSA-N
XLogP4.36
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione?
The IUPAC name of ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione (CID 142219438) is ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione.
What is the SMILES notation for ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione?
The canonical SMILES for ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione is C=C1C(=O)CC2CC(OC)C(C)CCC3OC3(C)CC(=O)C1[C@@H]2C.CC.
What is the InChIKey of ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione?
The InChIKey is DDOZFQRPNWJUDQ-QKMKAKTFSA-N. The full InChI is InChI=1S/C20H30O4.C2H6/c1-11-6-7-18-20(4,24-18)10-16(22)19-12(2)14(9-17(11)23-5)8-15(21)13(19)3;1-2/h11-12,14,17-19H,3,6-10H2,1-2,4-5H3;1-2H3/t11?,12-,14?,17?,18?,19?,20?;/m1./s1.
What are the key properties of ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione?
ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione has a molecular weight of 364.53 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(16R)-10-methoxy-4,9,16-trimethyl-15-methylidene-5-oxatricyclo[10.3.1.04,6]hexadecane-2,14-dione is sourced from PubChem (CID 142219438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).