(1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol

C19H32O3 — CID 155561209

IUPAC(1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol
SMILESC[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@]43C)(C1)OC2
InChIInChI=1S/C19H32O3/c1-16-6-4-15-18(3)9-13(21)8-17(2,11-20)14(18)5-7-19(15,10-16)22-12-16/h13-15,20-21H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+/m1/s1
InChIKeyGVUCEZISICUWPD-OHNZXXHYSA-N
MW308.46 g/mol
LogP3.13
Rot. Bonds1

About (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol

(1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol (PubChem CID 155561209) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol.

Molecular Properties

Compound Name(1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol
PubChem CID155561209
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol
SMILESC[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@]43C)(C1)OC2
InChIInChI=1S/C19H32O3/c1-16-6-4-15-18(3)9-13(21)8-17(2,11-20)14(18)5-7-19(15,10-16)22-12-16/h13-15,20-21H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+/m1/s1
InChIKeyGVUCEZISICUWPD-OHNZXXHYSA-N
XLogP3.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol?
The IUPAC name of (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol (CID 155561209) is (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol.
What is the SMILES notation for (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol?
The canonical SMILES for (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol is C[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@]43C)(C1)OC2.
What is the InChIKey of (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol?
The InChIKey is GVUCEZISICUWPD-OHNZXXHYSA-N. The full InChI is InChI=1S/C19H32O3/c1-16-6-4-15-18(3)9-13(21)8-17(2,11-20)14(18)5-7-19(15,10-16)22-12-16/h13-15,20-21H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+/m1/s1.
What are the key properties of (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol?
(1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol has a molecular weight of 308.46 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol is sourced from PubChem (CID 155561209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).