(1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol

C16H28O5 — CID 144674207

IUPAC(1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
SMILESCO[C@H]1O[C@@H]2OC(C)(O)CC[C@H]3[C@H](C)CC[C@@H]([C@H]1C)[C@@]23O
InChIInChI=1S/C16H28O5/c1-9-5-6-12-10(2)13(19-4)20-14-16(12,18)11(9)7-8-15(3,17)21-14/h9-14,17-18H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16-/m1/s1
InChIKeyIIVKJMNUWGOEST-GXTLMGRASA-N
MW300.39 g/mol
LogP1.86
Rot. Bonds1

About (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol

(1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol (PubChem CID 144674207) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol.

Molecular Properties

Compound Name(1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
PubChem CID144674207
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
SMILESCO[C@H]1O[C@@H]2OC(C)(O)CC[C@H]3[C@H](C)CC[C@@H]([C@H]1C)[C@@]23O
InChIInChI=1S/C16H28O5/c1-9-5-6-12-10(2)13(19-4)20-14-16(12,18)11(9)7-8-15(3,17)21-14/h9-14,17-18H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16-/m1/s1
InChIKeyIIVKJMNUWGOEST-GXTLMGRASA-N
XLogP1.86
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol with MolForge

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Related Compounds

4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid
CID 147106606
(1R,4R,14R)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
CID 176680077
10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 500199
(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron
CID 59111509
(12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol
CID 143933093
(1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
CID 162583666
1,5,9-trimethyl-10-[2-[(1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl)oxy]ethoxy]-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 4655379
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
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] carbonate
CID 24850614
(1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121356308
(1R,4R,5S,8S,9R,10S,12S)-10-ethoxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 131700154
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol?
The IUPAC name of (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol (CID 144674207) is (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol.
What is the SMILES notation for (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol?
The canonical SMILES for (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol is CO[C@H]1O[C@@H]2OC(C)(O)CC[C@H]3[C@H](C)CC[C@@H]([C@H]1C)[C@@]23O.
What is the InChIKey of (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol?
The InChIKey is IIVKJMNUWGOEST-GXTLMGRASA-N. The full InChI is InChI=1S/C16H28O5/c1-9-5-6-12-10(2)13(19-4)20-14-16(12,18)11(9)7-8-15(3,17)21-14/h9-14,17-18H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16-/m1/s1.
What are the key properties of (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol?
(1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol has a molecular weight of 300.39 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol is sourced from PubChem (CID 144674207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).