(1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol

C13H22O — CID 130977899

IUPAC(1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol
SMILESC=C1[C@H]2C[C@@H](C(C)(C)C)C[C@@H]1[C@@H](O)C2
InChIInChI=1S/C13H22O/c1-8-9-5-10(13(2,3)4)7-11(8)12(14)6-9/h9-12,14H,1,5-7H2,2-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyLWEVPZRTEUPVRC-USZNOCQGSA-N
MW194.32 g/mol
LogP3.00
Rot. Bonds

About (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol

(1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol (PubChem CID 130977899) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol
PubChem CID130977899
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol
SMILESC=C1[C@H]2C[C@@H](C(C)(C)C)C[C@@H]1[C@@H](O)C2
InChIInChI=1S/C13H22O/c1-8-9-5-10(13(2,3)4)7-11(8)12(14)6-9/h9-12,14H,1,5-7H2,2-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyLWEVPZRTEUPVRC-USZNOCQGSA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol?
The IUPAC name of (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol (CID 130977899) is (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol is C=C1[C@H]2C[C@@H](C(C)(C)C)C[C@@H]1[C@@H](O)C2.
What is the InChIKey of (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol?
The InChIKey is LWEVPZRTEUPVRC-USZNOCQGSA-N. The full InChI is InChI=1S/C13H22O/c1-8-9-5-10(13(2,3)4)7-11(8)12(14)6-9/h9-12,14H,1,5-7H2,2-4H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol?
(1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol has a molecular weight of 194.32 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6S)-3-tert-butyl-8-methylidenebicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 130977899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).