(1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol

C15H26O3 — CID 155563989

IUPAC(1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@]3(O)CO[C@@H]1[C@@H]32
InChIInChI=1S/C15H26O3/c1-9(2)10-4-6-14(3)11(16)5-7-15(17)8-18-12(10)13(14)15/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12-,13+,14-,15+/m0/s1
InChIKeyDGSJEBACFKCMCK-ZLCQRPCESA-N
MW254.37 g/mol
LogP1.96
Rot. Bonds1

About (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol

(1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol (PubChem CID 155563989) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol.

Molecular Properties

Compound Name(1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol
PubChem CID155563989
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@]3(O)CO[C@@H]1[C@@H]32
InChIInChI=1S/C15H26O3/c1-9(2)10-4-6-14(3)11(16)5-7-15(17)8-18-12(10)13(14)15/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12-,13+,14-,15+/m0/s1
InChIKeyDGSJEBACFKCMCK-ZLCQRPCESA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol?
The IUPAC name of (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol (CID 155563989) is (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol.
What is the SMILES notation for (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol?
The canonical SMILES for (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol is CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@]3(O)CO[C@@H]1[C@@H]32.
What is the InChIKey of (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol?
The InChIKey is DGSJEBACFKCMCK-ZLCQRPCESA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)10-4-6-14(3)11(16)5-7-15(17)8-18-12(10)13(14)15/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12-,13+,14-,15+/m0/s1.
What are the key properties of (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol?
(1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol has a molecular weight of 254.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol is sourced from PubChem (CID 155563989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).