(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C38H54O10 — CID 73354367

IUPAC(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCOc1cc(OC)c([C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C38H54O10/c1-19-9-11-27-21(3)31(41-33-37(27)25(19)13-15-35(5,43-33)45-47-37)23-17-24(30(40-8)18-29(23)39-7)32-22(4)28-12-10-20(2)26-14-16-36(6)44-34(42-32)38(26,28)48-46-36/h17-22,25-28,31-34H,9-16H2,1-8H3/t19-,20-,21-,22-,25+,26+,27+,28+,31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKeyOHKYDOUETPNUNA-HHSSBPSESA-N
MW670.84 g/mol
LogP7.55
Rot. Bonds4

About (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 73354367) has the molecular formula C38H54O10 and a molecular weight of 670.84 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID73354367
Molecular FormulaC38H54O10
Molecular Weight670.84 g/mol
Exact Mass670.37
IUPAC Name(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCOc1cc(OC)c([C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C38H54O10/c1-19-9-11-27-21(3)31(41-33-37(27)25(19)13-15-35(5,43-33)45-47-37)23-17-24(30(40-8)18-29(23)39-7)32-22(4)28-12-10-20(2)26-14-16-36(6)44-34(42-32)38(26,28)48-46-36/h17-22,25-28,31-34H,9-16H2,1-8H3/t19-,20-,21-,22-,25+,26+,27+,28+,31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKeyOHKYDOUETPNUNA-HHSSBPSESA-N
XLogP7.55
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 73354367) is (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is COc1cc(OC)c([C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is OHKYDOUETPNUNA-HHSSBPSESA-N. The full InChI is InChI=1S/C38H54O10/c1-19-9-11-27-21(3)31(41-33-37(27)25(19)13-15-35(5,43-33)45-47-37)23-17-24(30(40-8)18-29(23)39-7)32-22(4)28-12-10-20(2)26-14-16-36(6)44-34(42-32)38(26,28)48-46-36/h17-22,25-28,31-34H,9-16H2,1-8H3/t19-,20-,21-,22-,25+,26+,27+,28+,31-,32-,33-,34-,35+,36+,37-,38-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 670.84 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2,4-dimethoxy-5-[(1S,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]phenyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 73354367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).