(1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol

C15H26O3 — CID 10445038

IUPAC(1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
SMILESCC(C)[C@]12CC[C@](C)(O1)C1CCC(C)(O)C1[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10?,11?,12-,13?,14-,15-/m0/s1
InChIKeyJNTOHIOAISZSEJ-CUCOBMDHSA-N
MW254.37 g/mol
LogP2.10
Rot. Bonds1

About (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol

(1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol (PubChem CID 10445038) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol.

Molecular Properties

Compound Name(1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
PubChem CID10445038
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
SMILESCC(C)[C@]12CC[C@](C)(O1)C1CCC(C)(O)C1[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10?,11?,12-,13?,14-,15-/m0/s1
InChIKeyJNTOHIOAISZSEJ-CUCOBMDHSA-N
XLogP2.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,8-Dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
CID 345471
Daucol
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beta-Kessyl alcohol
CID 131751163
Buchariol
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(1R,2R,3S,6R,7R,8S,10S)-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-3,8-diol
CID 101621382
7alpha,10alpha-Epoxyguaiane-4alpha,11-diol
CID 102519761
Cyclocerberidol
CID 14466834
Cyclonerodiol oxide
CID 54753974
Orientalol E
CID 637282
2alpha,7-Dihydroxykessane
CID 10562917
(1S,2S,3S,5R,6R,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,8,12-triol
CID 10801998
(1S,2S,5R,6S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 11402170

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol?
The IUPAC name of (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol (CID 10445038) is (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol.
What is the SMILES notation for (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol?
The canonical SMILES for (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol is CC(C)[C@]12CC[C@](C)(O1)C1CCC(C)(O)C1[C@@H]2O.
What is the InChIKey of (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol?
The InChIKey is JNTOHIOAISZSEJ-CUCOBMDHSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10?,11?,12-,13?,14-,15-/m0/s1.
What are the key properties of (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol?
(1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol has a molecular weight of 254.37 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol is sourced from PubChem (CID 10445038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).