(1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione

C20H28O5 — CID 139292004

IUPAC(1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione
SMILESC[C@@H]1C(=O)C2=C(C(=O)[C@@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H]2O)C4(C)C)[C@H]1O
InChIInChI=1S/C20H28O5/c1-8-13(21)10-11(14(8)22)16(24)20(5)17(25)12-9(18(12,2)3)6-7-19(20,4)15(10)23/h8-9,12,14-15,17,22-23,25H,6-7H2,1-5H3/t8-,9+,12+,14+,15+,17-,19-,20+/m1/s1
InChIKeyPDVBXFORJHQVEI-PYXLCIGFSA-N
MW348.44 g/mol
LogP1.25
Rot. Bonds

About (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione

(1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione (PubChem CID 139292004) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione.

Molecular Properties

Compound Name(1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione
PubChem CID139292004
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione
SMILESC[C@@H]1C(=O)C2=C(C(=O)[C@@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H]2O)C4(C)C)[C@H]1O
InChIInChI=1S/C20H28O5/c1-8-13(21)10-11(14(8)22)16(24)20(5)17(25)12-9(18(12,2)3)6-7-19(20,4)15(10)23/h8-9,12,14-15,17,22-23,25H,6-7H2,1-5H3/t8-,9+,12+,14+,15+,17-,19-,20+/m1/s1
InChIKeyPDVBXFORJHQVEI-PYXLCIGFSA-N
XLogP1.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one
CID 139051906
(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione
CID 139292016
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
CID 130754394
(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-5-one
CID 162623235
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate
CID 162953159
(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
(10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
CID 78160017
(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
CID 15385781
(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
CID 162912901

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione?
The IUPAC name of (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione (CID 139292004) is (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione.
What is the SMILES notation for (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione?
The canonical SMILES for (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione is C[C@@H]1C(=O)C2=C(C(=O)[C@@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H]2O)C4(C)C)[C@H]1O.
What is the InChIKey of (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione?
The InChIKey is PDVBXFORJHQVEI-PYXLCIGFSA-N. The full InChI is InChI=1S/C20H28O5/c1-8-13(21)10-11(14(8)22)16(24)20(5)17(25)12-9(18(12,2)3)6-7-19(20,4)15(10)23/h8-9,12,14-15,17,22-23,25H,6-7H2,1-5H3/t8-,9+,12+,14+,15+,17-,19-,20+/m1/s1.
What are the key properties of (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione?
(1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione has a molecular weight of 348.44 g/mol, XLogP of 1.25, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,9R,10R,11R,13S)-2,6,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-ene-4,8-dione is sourced from PubChem (CID 139292004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).