(1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one

C23H24O3S — CID 10809815

IUPAC(1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one
SMILESCc1ccc([S@](=O)C[C@@]2(O)c3ccccc3C(=O)[C@@H]3[C@H](C)C=CC[C@@H]32)cc1
InChIInChI=1S/C23H24O3S/c1-15-10-12-17(13-11-15)27(26)14-23(25)19-8-4-3-7-18(19)22(24)21-16(2)6-5-9-20(21)23/h3-8,10-13,16,20-21,25H,9,14H2,1-2H3/t16-,20+,21-,23-,27-/m1/s1
InChIKeyZDDBIFQYVYCINU-NCOUIPFBSA-N
MW380.51 g/mol
LogP4.02
Rot. Bonds3

About (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one

(1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one (PubChem CID 10809815) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one.

Molecular Properties

Compound Name(1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one
PubChem CID10809815
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name(1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one
SMILESCc1ccc([S@](=O)C[C@@]2(O)c3ccccc3C(=O)[C@@H]3[C@H](C)C=CC[C@@H]32)cc1
InChIInChI=1S/C23H24O3S/c1-15-10-12-17(13-11-15)27(26)14-23(25)19-8-4-3-7-18(19)22(24)21-16(2)6-5-9-20(21)23/h3-8,10-13,16,20-21,25H,9,14H2,1-2H3/t16-,20+,21-,23-,27-/m1/s1
InChIKeyZDDBIFQYVYCINU-NCOUIPFBSA-N
XLogP4.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
CID 11322988
4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 85196809
cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
CID 11486112
(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
CID 14710923
(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile
CID 10730010
4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol
CID 10616867
(4R,5R)-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-pyridin-3-ylcyclohex-2-en-1-one
CID 42599033
(4R)-4-amino-3-methyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 101193302
[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate
CID 23241021
(3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 10739174
(2R)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolane
CID 11264913
6-fluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3,4-dihydrochromen-2-ol
CID 24865495

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one?
The IUPAC name of (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one (CID 10809815) is (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one.
What is the SMILES notation for (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one?
The canonical SMILES for (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one is Cc1ccc([S@](=O)C[C@@]2(O)c3ccccc3C(=O)[C@@H]3[C@H](C)C=CC[C@@H]32)cc1.
What is the InChIKey of (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one?
The InChIKey is ZDDBIFQYVYCINU-NCOUIPFBSA-N. The full InChI is InChI=1S/C23H24O3S/c1-15-10-12-17(13-11-15)27(26)14-23(25)19-8-4-3-7-18(19)22(24)21-16(2)6-5-9-20(21)23/h3-8,10-13,16,20-21,25H,9,14H2,1-2H3/t16-,20+,21-,23-,27-/m1/s1.
What are the key properties of (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one?
(1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one has a molecular weight of 380.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9aR,10S)-10-hydroxy-1-methyl-10-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,4,4a,9a-tetrahydroanthracen-9-one is sourced from PubChem (CID 10809815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).