(3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione

C24H38O8S — CID 156582695

IUPAC(3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione
SMILESC[C@@H]1CCCCC[C@H](O)C(=O)C[C@H](S[C@H]2CC(=O)[C@@H](O)CCCCC[C@@H](C)OC2=O)C(=O)O1
InChIInChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)19(27)13-21(23(29)31-15)33-22-14-20(28)18(26)12-8-4-6-10-16(2)32-24(22)30/h15-18,21-22,25-26H,3-14H2,1-2H3/t15-,16-,17+,18+,21+,22+/m1/s1
InChIKeyPMYSYMWTPXHZLY-OVNCRBCESA-N
MW486.63 g/mol
LogP2.89
Rot. Bonds2

About (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione

(3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione (PubChem CID 156582695) has the molecular formula C24H38O8S and a molecular weight of 486.63 g/mol. Its IUPAC name is (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione.

Molecular Properties

Compound Name(3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione
PubChem CID156582695
Molecular FormulaC24H38O8S
Molecular Weight486.63 g/mol
Exact Mass486.23
IUPAC Name(3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione
SMILESC[C@@H]1CCCCC[C@H](O)C(=O)C[C@H](S[C@H]2CC(=O)[C@@H](O)CCCCC[C@@H](C)OC2=O)C(=O)O1
InChIInChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)19(27)13-21(23(29)31-15)33-22-14-20(28)18(26)12-8-4-6-10-16(2)32-24(22)30/h15-18,21-22,25-26H,3-14H2,1-2H3/t15-,16-,17+,18+,21+,22+/m1/s1
InChIKeyPMYSYMWTPXHZLY-OVNCRBCESA-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 (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
CID 156582696
(3R,4S,14S)-4-hydroxy-3,14-dimethyl-oxacyclotetradecan-2-one
CID 10467617
trans-(4S,14S)-4-hydroxy-14-methyl-oxacyclotetradecan-2-one
CID 10377093
(3R)-3,14-dimethyl-oxacyclotetradecane-2,4-dione
CID 177462972
2-hydroxycyclotetracosan-1-one
CID 13429421
2-hydroxycycloundecan-1-one
CID 12608300
methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate
CID 164668503
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
5,12-dimethyl-oxacyclododecan-2-one
CID 162413653
4-hydroxy-8-methyloxocan-2-one
CID 78385790

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione?
The IUPAC name of (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione (CID 156582695) is (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione.
What is the SMILES notation for (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione?
The canonical SMILES for (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione is C[C@@H]1CCCCC[C@H](O)C(=O)C[C@H](S[C@H]2CC(=O)[C@@H](O)CCCCC[C@@H](C)OC2=O)C(=O)O1.
What is the InChIKey of (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione?
The InChIKey is PMYSYMWTPXHZLY-OVNCRBCESA-N. The full InChI is InChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)19(27)13-21(23(29)31-15)33-22-14-20(28)18(26)12-8-4-6-10-16(2)32-24(22)30/h15-18,21-22,25-26H,3-14H2,1-2H3/t15-,16-,17+,18+,21+,22+/m1/s1.
What are the key properties of (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione?
(3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-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 (3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione is sourced from PubChem (CID 156582695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).