(1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol

C18H32O2 — CID 15513011

IUPAC(1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol
SMILESCCCC[C@]1(O)CC[C@@]2(C)CC[C@@H]3C[C@@]2(C1)OC3(C)C
InChIInChI=1S/C18H32O2/c1-5-6-8-17(19)11-10-16(4)9-7-14-12-18(16,13-17)20-15(14,2)3/h14,19H,5-13H2,1-4H3/t14-,16-,17+,18+/m1/s1
InChIKeyKFPPZJFZNNQYCZ-BGTYHANMSA-N
MW280.45 g/mol
LogP4.45
Rot. Bonds3

About (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol

(1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol (PubChem CID 15513011) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol.

Molecular Properties

Compound Name(1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol
PubChem CID15513011
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol
SMILESCCCC[C@]1(O)CC[C@@]2(C)CC[C@@H]3C[C@@]2(C1)OC3(C)C
InChIInChI=1S/C18H32O2/c1-5-6-8-17(19)11-10-16(4)9-7-14-12-18(16,13-17)20-15(14,2)3/h14,19H,5-13H2,1-4H3/t14-,16-,17+,18+/m1/s1
InChIKeyKFPPZJFZNNQYCZ-BGTYHANMSA-N
XLogP4.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol?
The IUPAC name of (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol (CID 15513011) is (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol.
What is the SMILES notation for (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol?
The canonical SMILES for (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol is CCCC[C@]1(O)CC[C@@]2(C)CC[C@@H]3C[C@@]2(C1)OC3(C)C.
What is the InChIKey of (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol?
The InChIKey is KFPPZJFZNNQYCZ-BGTYHANMSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-6-8-17(19)11-10-16(4)9-7-14-12-18(16,13-17)20-15(14,2)3/h14,19H,5-13H2,1-4H3/t14-,16-,17+,18+/m1/s1.
What are the key properties of (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol?
(1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol has a molecular weight of 280.45 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol is sourced from PubChem (CID 15513011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).