[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate

C23H32O4S — CID 101348389

IUPAC[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@@]23OC(C)(C)[C@@H](C[C@@H](Sc4ccccc4)[C@]12C)[C@H]3O
InChIInChI=1S/C23H32O4S/c1-14-11-12-18(26-15(2)24)22(5)19(28-16-9-7-6-8-10-16)13-17-20(25)23(14,22)27-21(17,3)4/h6-10,14,17-20,25H,11-13H2,1-5H3/t14-,17+,18+,19-,20-,22+,23+/m1/s1
InChIKeyJPKNAPOJLRSRJO-YPQNXZMVSA-N
MW404.57 g/mol
LogP4.44
Rot. Bonds3

About [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate

[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate (PubChem CID 101348389) has the molecular formula C23H32O4S and a molecular weight of 404.57 g/mol. Its IUPAC name is [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
PubChem CID101348389
Molecular FormulaC23H32O4S
Molecular Weight404.57 g/mol
Exact Mass404.20
IUPAC Name[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@@]23OC(C)(C)[C@@H](C[C@@H](Sc4ccccc4)[C@]12C)[C@H]3O
InChIInChI=1S/C23H32O4S/c1-14-11-12-18(26-15(2)24)22(5)19(28-16-9-7-6-8-10-16)13-17-20(25)23(14,22)27-21(17,3)4/h6-10,14,17-20,25H,11-13H2,1-5H3/t14-,17+,18+,19-,20-,22+,23+/m1/s1
InChIKeyJPKNAPOJLRSRJO-YPQNXZMVSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate with MolForge

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Related Compounds

[(1S,8R,9R,10S,12R,13R)-9,10-diacetyloxy-8-[(1R)-1-acetyloxyethyl]-16-[2-(2-ethylsulfanylphenyl)prop-2-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate
CID 44388823
8a-[(Acetyloxy)methyl]-5-(1,3-dioxolan-2-yl)-3,4-dimethyl-8-[(phenylsulfanyl)methyl]octahydro-1(1H)-naphthalenyl acetate
CID 553318
methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfinyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 10938383
methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 10960830
[(3S,5S,6R,7R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 117626649
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-6,7-dihydroxy-10,13-dimethyl-17-(thiophen-2-yl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
CID 118691076
(6,7-dihydroxy-10,13-dimethyl-17-thiophen-2-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 118691077
[(1S,8R,9R,10S,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate
CID 9896911
methyl (2S)-2-[(1aS,2S,4R,4aR,7R,8aR)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 10960831
methyl (2S)-2-[(1aS,2S,4R,4aR,7R,8aR)-4-(benzenesulfinyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 11069528
[(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate
CID 42621872
(1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol
CID 101348387

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate?
The IUPAC name of [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate (CID 101348389) is [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate?
The canonical SMILES for [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate is CC(=O)O[C@H]1CC[C@@H](C)[C@@]23OC(C)(C)[C@@H](C[C@@H](Sc4ccccc4)[C@]12C)[C@H]3O.
What is the InChIKey of [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate?
The InChIKey is JPKNAPOJLRSRJO-YPQNXZMVSA-N. The full InChI is InChI=1S/C23H32O4S/c1-14-11-12-18(26-15(2)24)22(5)19(28-16-9-7-6-8-10-16)13-17-20(25)23(14,22)27-21(17,3)4/h6-10,14,17-20,25H,11-13H2,1-5H3/t14-,17+,18+,19-,20-,22+,23+/m1/s1.
What are the key properties of [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate?
[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate has a molecular weight of 404.57 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate is sourced from PubChem (CID 101348389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).