methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate

C16H28O6S — CID 164668504

IUPACmethyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILESCOC(=O)CCS[C@H]1C[C@@H](O)[C@@H](O)CCCCC[C@@H](C)OC1=O
InChIInChI=1S/C16H28O6S/c1-11-6-4-3-5-7-12(17)13(18)10-14(16(20)22-11)23-9-8-15(19)21-2/h11-14,17-18H,3-10H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyFWEFKPCSUFANOT-RQJABVFESA-N
MW348.46 g/mol
LogP1.66
Rot. Bonds4

About methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate

methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate (PubChem CID 164668504) has the molecular formula C16H28O6S and a molecular weight of 348.46 g/mol. Its IUPAC name is methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate
PubChem CID164668504
Molecular FormulaC16H28O6S
Molecular Weight348.46 g/mol
Exact Mass348.16
IUPAC Namemethyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILESCOC(=O)CCS[C@H]1C[C@@H](O)[C@@H](O)CCCCC[C@@H](C)OC1=O
InChIInChI=1S/C16H28O6S/c1-11-6-4-3-5-7-12(17)13(18)10-14(16(20)22-11)23-9-8-15(19)21-2/h11-14,17-18H,3-10H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyFWEFKPCSUFANOT-RQJABVFESA-N
XLogP1.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

Berkeleylactone A
CID 132967549
Berkeleylactone B
CID 132967550
Pandangolide 3
CID 10594821
Pandangolide 4
CID 10791120
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
methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 163008644
2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid
CID 163052539
(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate (CID 164668504) is methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate is COC(=O)CCS[C@H]1C[C@@H](O)[C@@H](O)CCCCC[C@@H](C)OC1=O.
What is the InChIKey of methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The InChIKey is FWEFKPCSUFANOT-RQJABVFESA-N. The full InChI is InChI=1S/C16H28O6S/c1-11-6-4-3-5-7-12(17)13(18)10-14(16(20)22-11)23-9-8-15(19)21-2/h11-14,17-18H,3-10H2,1-2H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate?
methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate has a molecular weight of 348.46 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 164668504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).