(4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione

C24H38O8S — CID 163191088

IUPAC(4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione
SMILESC[C@H]1CCCCC[C@@H](O)C(=O)[C@H](S[C@@H]2CC(=O)O[C@@H](C)CCCCC[C@@H](O)C2=O)CC(=O)O1
InChIInChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)23(29)19(13-21(27)31-15)33-20-14-22(28)32-16(2)10-6-4-8-12-18(26)24(20)30/h15-20,25-26H,3-14H2,1-2H3/t15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyNUPJXSWNOKBNII-VTYCOLDWSA-N
MW486.63 g/mol
LogP2.89
Rot. Bonds2

About (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione

(4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione (PubChem CID 163191088) has the molecular formula C24H38O8S and a molecular weight of 486.63 g/mol. Its IUPAC name is (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione.

Molecular Properties

Compound Name(4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione
PubChem CID163191088
Molecular FormulaC24H38O8S
Molecular Weight486.63 g/mol
Exact Mass486.23
IUPAC Name(4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione
SMILESC[C@H]1CCCCC[C@@H](O)C(=O)[C@H](S[C@@H]2CC(=O)O[C@@H](C)CCCCC[C@@H](O)C2=O)CC(=O)O1
InChIInChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)23(29)19(13-21(27)31-15)33-20-14-22(28)32-16(2)10-6-4-8-12-18(26)24(20)30/h15-20,25-26H,3-14H2,1-2H3/t15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyNUPJXSWNOKBNII-VTYCOLDWSA-N
XLogP2.89
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione with MolForge

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Related Compounds

Berkeleylactone A
CID 132967549
Berkeleylactone B
CID 132967550
Pandangolide 3
CID 10594821
Pandangolide 4
CID 10791120
cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione
CID 56659789
methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulanyl]acetate
CID 72708526
Thiocladospolide D
CID 145721001
Thiocladospolide E
CID 146683424
Thiocladospolide F
CID 156582695
Thiocladospolide G
CID 156582696
Thiocladospolide H
CID 156582697
methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 163008644

Frequently Asked Questions

What is the IUPAC name of (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione?
The IUPAC name of (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione (CID 163191088) is (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione.
What is the SMILES notation for (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione?
The canonical SMILES for (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione is C[C@H]1CCCCC[C@@H](O)C(=O)[C@H](S[C@@H]2CC(=O)O[C@@H](C)CCCCC[C@@H](O)C2=O)CC(=O)O1.
What is the InChIKey of (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione?
The InChIKey is NUPJXSWNOKBNII-VTYCOLDWSA-N. The full InChI is InChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)23(29)19(13-21(27)31-15)33-20-14-22(28)32-16(2)10-6-4-8-12-18(26)24(20)30/h15-20,25-26H,3-14H2,1-2H3/t15-,16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione?
(4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione has a molecular weight of 486.63 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,12S)-6-hydroxy-4-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione is sourced from PubChem (CID 163191088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).