(8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one

C22H24O5 — CID 10872291

IUPAC(8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one
SMILESCC1(C)O[C@H]2Cc3ccc(O)c(c3)-c3cc(ccc3O)CCC(=O)C[C@H]2O1
InChIInChI=1S/C22H24O5/c1-22(2)26-20-11-14-5-8-19(25)17(10-14)16-9-13(4-7-18(16)24)3-6-15(23)12-21(20)27-22/h4-5,7-10,20-21,24-25H,3,6,11-12H2,1-2H3/t20-,21+/m0/s1
InChIKeyQZMUQRSUCMFUHO-LEWJYISDSA-N
MW368.43 g/mol
LogP3.73
Rot. Bonds

About (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one

(8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one (PubChem CID 10872291) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one.

Molecular Properties

Compound Name(8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one
PubChem CID10872291
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one
SMILESCC1(C)O[C@H]2Cc3ccc(O)c(c3)-c3cc(ccc3O)CCC(=O)C[C@H]2O1
InChIInChI=1S/C22H24O5/c1-22(2)26-20-11-14-5-8-19(25)17(10-14)16-9-13(4-7-18(16)24)3-6-15(23)12-21(20)27-22/h4-5,7-10,20-21,24-25H,3,6,11-12H2,1-2H3/t20-,21+/m0/s1
InChIKeyQZMUQRSUCMFUHO-LEWJYISDSA-N
XLogP3.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one 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

(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162802441
(3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 11048888
(8R,9S,12S)-3,8,9,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-10-one
CID 162889467
(3aR,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 89321241
(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate
CID 146355388
(3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 11730074
(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 101414101
4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol
CID 70883370
9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione
CID 19000588
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
CID 14525638
17-hydroxy-5-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162814781
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965

Frequently Asked Questions

What is the IUPAC name of (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one?
The IUPAC name of (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one (CID 10872291) is (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one.
What is the SMILES notation for (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one?
The canonical SMILES for (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one is CC1(C)O[C@H]2Cc3ccc(O)c(c3)-c3cc(ccc3O)CCC(=O)C[C@H]2O1.
What is the InChIKey of (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one?
The InChIKey is QZMUQRSUCMFUHO-LEWJYISDSA-N. The full InChI is InChI=1S/C22H24O5/c1-22(2)26-20-11-14-5-8-19(25)17(10-14)16-9-13(4-7-18(16)24)3-6-15(23)12-21(20)27-22/h4-5,7-10,20-21,24-25H,3,6,11-12H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one?
(8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one has a molecular weight of 368.43 g/mol, XLogP of 3.73, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one is sourced from PubChem (CID 10872291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).