(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol

C16H28O2 — CID 159756104

IUPAC(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol
SMILESCC(C)(C)C1CC[C@]23CO[C@H](C2)[C@](C)(O)CC[C@@H]13
InChIInChI=1S/C16H28O2/c1-14(2,3)11-6-8-16-9-13(18-10-16)15(4,17)7-5-12(11)16/h11-13,17H,5-10H2,1-4H3/t11?,12-,13+,15+,16+/m0/s1
InChIKeyGPCXRBCBVQILPG-BTVFNWTGSA-N
MW252.40 g/mol
LogP3.38
Rot. Bonds

About (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol

(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol (PubChem CID 159756104) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol.

Molecular Properties

Compound Name(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol
PubChem CID159756104
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol
SMILESCC(C)(C)C1CC[C@]23CO[C@H](C2)[C@](C)(O)CC[C@@H]13
InChIInChI=1S/C16H28O2/c1-14(2,3)11-6-8-16-9-13(18-10-16)15(4,17)7-5-12(11)16/h11-13,17H,5-10H2,1-4H3/t11?,12-,13+,15+,16+/m0/s1
InChIKeyGPCXRBCBVQILPG-BTVFNWTGSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol?
The IUPAC name of (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol (CID 159756104) is (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol.
What is the SMILES notation for (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol?
The canonical SMILES for (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol is CC(C)(C)C1CC[C@]23CO[C@H](C2)[C@](C)(O)CC[C@@H]13.
What is the InChIKey of (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol?
The InChIKey is GPCXRBCBVQILPG-BTVFNWTGSA-N. The full InChI is InChI=1S/C16H28O2/c1-14(2,3)11-6-8-16-9-13(18-10-16)15(4,17)7-5-12(11)16/h11-13,17H,5-10H2,1-4H3/t11?,12-,13+,15+,16+/m0/s1.
What are the key properties of (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol?
(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol has a molecular weight of 252.40 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol is sourced from PubChem (CID 159756104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).