5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol

C23H24O5 — CID 161270994

IUPAC5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol
SMILESC=C1C2=C(c3ccc(CO)c(O)c3CCC2)c2cc(CO)c(CO)c(OC)c21
InChIInChI=1S/C23H24O5/c1-12-15-4-3-5-17-16(7-6-13(9-24)22(17)27)21(15)18-8-14(10-25)19(11-26)23(28-2)20(12)18/h6-8,24-27H,1,3-5,9-11H2,2H3
InChIKeyMSBUZMGRNCGBIO-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.04
Rot. Bonds4

About 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol

5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol (PubChem CID 161270994) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol.

Molecular Properties

Compound Name5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol
PubChem CID161270994
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol
SMILESC=C1C2=C(c3ccc(CO)c(O)c3CCC2)c2cc(CO)c(CO)c(OC)c21
InChIInChI=1S/C23H24O5/c1-12-15-4-3-5-17-16(7-6-13(9-24)22(17)27)21(15)18-8-14(10-25)19(11-26)23(28-2)20(12)18/h6-8,24-27H,1,3-5,9-11H2,2H3
InChIKeyMSBUZMGRNCGBIO-UHFFFAOYSA-N
XLogP3.04
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol?
The IUPAC name of 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol (CID 161270994) is 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol.
What is the SMILES notation for 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol?
The canonical SMILES for 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol is C=C1C2=C(c3ccc(CO)c(O)c3CCC2)c2cc(CO)c(CO)c(OC)c21.
What is the InChIKey of 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol?
The InChIKey is MSBUZMGRNCGBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-12-15-4-3-5-17-16(7-6-13(9-24)22(17)27)21(15)18-8-14(10-25)19(11-26)23(28-2)20(12)18/h6-8,24-27H,1,3-5,9-11H2,2H3.
What are the key properties of 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol?
5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol has a molecular weight of 380.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15,16-tris(hydroxymethyl)-14-methoxy-12-methylidenetetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),3,5,13(18),14,16-heptaen-6-ol is sourced from PubChem (CID 161270994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).