(1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione

C24H36O5 — CID 134840125

IUPAC(1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
SMILESC=C1C[C@@H]2CCC[C@@H](C)C[C@@H](C)[C@H]3O[C@@H]4[C@@](C)(C(=O)O[C@@]24CC1(C)O)C(=O)[C@H]3C
InChIInChI=1S/C24H36O5/c1-13-8-7-9-17-11-15(3)22(5,27)12-24(17)20-23(6,21(26)29-24)19(25)16(4)18(28-20)14(2)10-13/h13-14,16-18,20,27H,3,7-12H2,1-2,4-6H3/t13-,14-,16+,17+,18-,20-,22?,23+,24+/m1/s1
InChIKeyUCDQIQBSEKLHJU-WWYGJMRFSA-N
MW404.55 g/mol
LogP3.82
Rot. Bonds

About (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione

(1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione (PubChem CID 134840125) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione.

Molecular Properties

Compound Name(1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
PubChem CID134840125
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
SMILESC=C1C[C@@H]2CCC[C@@H](C)C[C@@H](C)[C@H]3O[C@@H]4[C@@](C)(C(=O)O[C@@]24CC1(C)O)C(=O)[C@H]3C
InChIInChI=1S/C24H36O5/c1-13-8-7-9-17-11-15(3)22(5,27)12-24(17)20-23(6,21(26)29-24)19(25)16(4)18(28-20)14(2)10-13/h13-14,16-18,20,27H,3,7-12H2,1-2,4-6H3/t13-,14-,16+,17+,18-,20-,22?,23+,24+/m1/s1
InChIKeyUCDQIQBSEKLHJU-WWYGJMRFSA-N
XLogP3.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The IUPAC name of (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione (CID 134840125) is (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione.
What is the SMILES notation for (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The canonical SMILES for (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione is C=C1C[C@@H]2CCC[C@@H](C)C[C@@H](C)[C@H]3O[C@@H]4[C@@](C)(C(=O)O[C@@]24CC1(C)O)C(=O)[C@H]3C.
What is the InChIKey of (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The InChIKey is UCDQIQBSEKLHJU-WWYGJMRFSA-N. The full InChI is InChI=1S/C24H36O5/c1-13-8-7-9-17-11-15(3)22(5,27)12-24(17)20-23(6,21(26)29-24)19(25)16(4)18(28-20)14(2)10-13/h13-14,16-18,20,27H,3,7-12H2,1-2,4-6H3/t13-,14-,16+,17+,18-,20-,22?,23+,24+/m1/s1.
What are the key properties of (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
(1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione has a molecular weight of 404.55 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,10R,12R,13R,14S,16R,19R)-3-hydroxy-3,10,12,14,16-pentamethyl-4-methylidene-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione is sourced from PubChem (CID 134840125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).