(4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione

C27H42O5Si2 — CID 101011974

IUPAC(4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione
SMILESCOc1cccc2c1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)C=CC(=O)[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H42O5Si2/c1-26(2,3)33(8,9)31-24-17-13-12-14-20(30-7)21(17)25(32-34(10,11)27(4,5)6)23-19(29)16-15-18(28)22(23)24/h12-16,22-25H,1-11H3/t22-,23+,24+,25-/m0/s1
InChIKeyAONINJWXPCPPQL-LIONHTAISA-N
MW502.80 g/mol
LogP6.78
Rot. Bonds5

About (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione

(4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione (PubChem CID 101011974) has the molecular formula C27H42O5Si2 and a molecular weight of 502.80 g/mol. Its IUPAC name is (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione.

Molecular Properties

Compound Name(4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione
PubChem CID101011974
Molecular FormulaC27H42O5Si2
Molecular Weight502.80 g/mol
Exact Mass502.26
IUPAC Name(4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione
SMILESCOc1cccc2c1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)C=CC(=O)[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H42O5Si2/c1-26(2,3)33(8,9)31-24-17-13-12-14-20(30-7)21(17)25(32-34(10,11)27(4,5)6)23-19(29)16-15-18(28)22(23)24/h12-16,22-25H,1-11H3/t22-,23+,24+,25-/m0/s1
InChIKeyAONINJWXPCPPQL-LIONHTAISA-N
XLogP6.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-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

tert-butyl-[[(1R,2R)-4,8-dimethoxy-2,3-dimethyl-1,2-dihydronaphthalen-1-yl]oxy]-dimethylsilane
CID 15532503
(4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
CID 101011976
(1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one
CID 162420005
(1R,2R,3R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 11327996
(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene
CID 98556362
[(1R,2R)-2-(2-bromophenoxy)-1,2-dihydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 101262812
4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
CID 10253459
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylazetidin-2-one
CID 101383304
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-one
CID 101128093
(8R,9R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-8,10-dimethyl-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),3,5,12(16),13-pentaen-7-one
CID 102051093
(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
CID 11347131
1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol
CID 12651971

Frequently Asked Questions

What is the IUPAC name of (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione?
The IUPAC name of (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione (CID 101011974) is (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione.
What is the SMILES notation for (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione?
The canonical SMILES for (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione is COc1cccc2c1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)C=CC(=O)[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione?
The InChIKey is AONINJWXPCPPQL-LIONHTAISA-N. The full InChI is InChI=1S/C27H42O5Si2/c1-26(2,3)33(8,9)31-24-17-13-12-14-20(30-7)21(17)25(32-34(10,11)27(4,5)6)23-19(29)16-15-18(28)22(23)24/h12-16,22-25H,1-11H3/t22-,23+,24+,25-/m0/s1.
What are the key properties of (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione?
(4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione has a molecular weight of 502.80 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9S,9aS,10R)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4a,9,9a,10-tetrahydroanthracene-1,4-dione is sourced from PubChem (CID 101011974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).