(1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C19H26O5 — CID 54075922

IUPAC(1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](c3ccco3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C19H26O5/c1-11-6-7-14-12(2)16(15-5-4-10-20-15)21-17-19(14)13(11)8-9-18(3,22-17)23-24-19/h4-5,10-14,16-17H,6-9H2,1-3H3/t11-,12-,13?,14?,16-,17-,18+,19-/m1/s1
InChIKeyMJQRBLORKZOFAJ-QHJRCUIESA-N
MW334.41 g/mol
LogP4.20
Rot. Bonds1

About (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 54075922) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID54075922
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](c3ccco3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C19H26O5/c1-11-6-7-14-12(2)16(15-5-4-10-20-15)21-17-19(14)13(11)8-9-18(3,22-17)23-24-19/h4-5,10-14,16-17H,6-9H2,1-3H3/t11-,12-,13?,14?,16-,17-,18+,19-/m1/s1
InChIKeyMJQRBLORKZOFAJ-QHJRCUIESA-N
XLogP4.20
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Related Compounds

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CID 11427917
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 101336608
1-methyl-2-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
CID 11791959
1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
CID 171359967
(1R,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 158180461
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 3000518
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CID 176697262
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 100995246
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(1S,4S,5R,8S,9R,10S,12R,13R)-10-ethynyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 90309794

Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 54075922) is (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CCC2[C@@H](C)[C@H](c3ccco3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4.
What is the InChIKey of (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is MJQRBLORKZOFAJ-QHJRCUIESA-N. The full InChI is InChI=1S/C19H26O5/c1-11-6-7-14-12(2)16(15-5-4-10-20-15)21-17-19(14)13(11)8-9-18(3,22-17)23-24-19/h4-5,10-14,16-17H,6-9H2,1-3H3/t11-,12-,13?,14?,16-,17-,18+,19-/m1/s1.
What are the key properties of (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 334.41 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 54075922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).