[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol

C23H32O6 — CID 10692596

IUPAC[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(CO)cc3)OC3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C23H32O6/c1-14-4-9-19-15(2)20(25-13-17-7-5-16(12-24)6-8-17)26-21-23(19)18(14)10-11-22(3,27-21)28-29-23/h5-8,14-15,18-21,24H,4,9-13H2,1-3H3/t14-,15-,18+,19?,20+,21?,22-,23-/m1/s1
InChIKeyDLZMRMBSLOXVDK-YNNBORIWSA-N
MW404.50 g/mol
LogP3.90
Rot. Bonds4

About [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol

[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol (PubChem CID 10692596) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
PubChem CID10692596
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(CO)cc3)OC3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C23H32O6/c1-14-4-9-19-15(2)20(25-13-17-7-5-16(12-24)6-8-17)26-21-23(19)18(14)10-11-22(3,27-21)28-29-23/h5-8,14-15,18-21,24H,4,9-13H2,1-3H3/t14-,15-,18+,19?,20+,21?,22-,23-/m1/s1
InChIKeyDLZMRMBSLOXVDK-YNNBORIWSA-N
XLogP3.90
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol with MolForge

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Related Compounds

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CID 18666587
1,2,3-Trideoxy-4,6:5,7-bis-O-((4-propylphenyl)methylene)-nonitol
CID 58995446
beta-Artelinic acid
CID 10341948
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(2-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10070766
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(4-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10693437
[2-(hydroxymethyl)-4,5-bis[[(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]methyl]phenyl]methanol
CID 11592827
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11796406
4-[[(1R,4R,5S,8S,9S,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 71719035
D-Glucitol, 1,3:2,4-bis-O-((4-ethylphenyl)methylene)-
CID 10949721
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10695688
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10790540

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol?
The IUPAC name of [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol (CID 10692596) is [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol.
What is the SMILES notation for [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol?
The canonical SMILES for [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol is C[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(CO)cc3)OC3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol?
The InChIKey is DLZMRMBSLOXVDK-YNNBORIWSA-N. The full InChI is InChI=1S/C23H32O6/c1-14-4-9-19-15(2)20(25-13-17-7-5-16(12-24)6-8-17)26-21-23(19)18(14)10-11-22(3,27-21)28-29-23/h5-8,14-15,18-21,24H,4,9-13H2,1-3H3/t14-,15-,18+,19?,20+,21?,22-,23-/m1/s1.
What are the key properties of [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol?
[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol has a molecular weight of 404.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol is sourced from PubChem (CID 10692596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).