(1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol

C16H24O2 — CID 125035129

IUPAC(1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol
SMILESO[C@@H]1C[C@@H]2[C@@H]3C[C@H](O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]1[C@H]2C[C@@H]34
InChIInChI=1S/C16H24O2/c17-13-5-9-10-6-14(18)16-8-2-1-7(3-8)15(13)11(9)4-12(10)16/h7-18H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14+,15+,16+/m0/s1
InChIKeyNSXXGNCZGKPXCV-BSBGWETCSA-N
MW248.37 g/mol
LogP2.05
Rot. Bonds

About (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol

(1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol (PubChem CID 125035129) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol
PubChem CID125035129
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol
SMILESO[C@@H]1C[C@@H]2[C@@H]3C[C@H](O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]1[C@H]2C[C@@H]34
InChIInChI=1S/C16H24O2/c17-13-5-9-10-6-14(18)16-8-2-1-7(3-8)15(13)11(9)4-12(10)16/h7-18H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14+,15+,16+/m0/s1
InChIKeyNSXXGNCZGKPXCV-BSBGWETCSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol?
The IUPAC name of (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol (CID 125035129) is (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol.
What is the SMILES notation for (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol?
The canonical SMILES for (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol is O[C@@H]1C[C@@H]2[C@@H]3C[C@H](O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]1[C@H]2C[C@@H]34.
What is the InChIKey of (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol?
The InChIKey is NSXXGNCZGKPXCV-BSBGWETCSA-N. The full InChI is InChI=1S/C16H24O2/c17-13-5-9-10-6-14(18)16-8-2-1-7(3-8)15(13)11(9)4-12(10)16/h7-18H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14+,15+,16+/m0/s1.
What are the key properties of (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol?
(1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol has a molecular weight of 248.37 g/mol, XLogP of 2.05, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol is sourced from PubChem (CID 125035129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).