(1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol

C20H34O4 — CID 155523159

IUPAC(1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(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)O[C@H]2CO
InChIInChI=1S/C20H34O4/c1-17-6-4-15-19(3)9-13(23)8-18(2,12-22)14(19)5-7-20(15,11-17)24-16(17)10-21/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,18+,19-,20+/m1/s1
InChIKeyRHVZEDFWXHIGFQ-PUYZKXPRSA-N
MW338.49 g/mol
LogP2.49
Rot. Bonds2

About (1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol

(1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol (PubChem CID 155523159) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(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,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol
PubChem CID155523159
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(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)O[C@H]2CO
InChIInChI=1S/C20H34O4/c1-17-6-4-15-19(3)9-13(23)8-18(2,12-22)14(19)5-7-20(15,11-17)24-16(17)10-21/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,18+,19-,20+/m1/s1
InChIKeyRHVZEDFWXHIGFQ-PUYZKXPRSA-N
XLogP2.49
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(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,14R)-5,14-bis(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,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol (CID 155523159) is (1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(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,14R)-5,14-bis(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,14R)-5,14-bis(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)O[C@H]2CO.
What is the InChIKey of (1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol?
The InChIKey is RHVZEDFWXHIGFQ-PUYZKXPRSA-N. The full InChI is InChI=1S/C20H34O4/c1-17-6-4-15-19(3)9-13(23)8-18(2,12-22)14(19)5-7-20(15,11-17)24-16(17)10-21/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,18+,19-,20+/m1/s1.
What are the key properties of (1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol?
(1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol has a molecular weight of 338.49 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,7S,9R,10S,13S,14R)-5,14-bis(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol is sourced from PubChem (CID 155523159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).