(3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one

C23H38O6 — CID 177256818

IUPAC(3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@H]2C[C@H](C)[C@H]([C@]3(C)CC[C@H]([C@]4(C)COC(C)(C)O4)O3)O2)OC1=O
InChIInChI=1S/C23H38O6/c1-13-10-15(3)20(24)27-18(13)16-11-14(2)19(26-16)22(6)9-8-17(28-22)23(7)12-25-21(4,5)29-23/h13-19H,8-12H2,1-7H3/t13-,14-,15+,16+,17+,18-,19+,22-,23-/m0/s1
InChIKeyLSAXMSQKTWOCRB-APSJMLFISA-N
MW410.55 g/mol
LogP3.85
Rot. Bonds3

About (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one

(3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one (PubChem CID 177256818) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one
PubChem CID177256818
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name(3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@H]2C[C@H](C)[C@H]([C@]3(C)CC[C@H]([C@]4(C)COC(C)(C)O4)O3)O2)OC1=O
InChIInChI=1S/C23H38O6/c1-13-10-15(3)20(24)27-18(13)16-11-14(2)19(26-16)22(6)9-8-17(28-22)23(7)12-25-21(4,5)29-23/h13-19H,8-12H2,1-7H3/t13-,14-,15+,16+,17+,18-,19+,22-,23-/m0/s1
InChIKeyLSAXMSQKTWOCRB-APSJMLFISA-N
XLogP3.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one?
The IUPAC name of (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one (CID 177256818) is (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one.
What is the SMILES notation for (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one?
The canonical SMILES for (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one is C[C@@H]1C[C@H](C)[C@@H]([C@H]2C[C@H](C)[C@H]([C@]3(C)CC[C@H]([C@]4(C)COC(C)(C)O4)O3)O2)OC1=O.
What is the InChIKey of (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one?
The InChIKey is LSAXMSQKTWOCRB-APSJMLFISA-N. The full InChI is InChI=1S/C23H38O6/c1-13-10-15(3)20(24)27-18(13)16-11-14(2)19(26-16)22(6)9-8-17(28-22)23(7)12-25-21(4,5)29-23/h13-19H,8-12H2,1-7H3/t13-,14-,15+,16+,17+,18-,19+,22-,23-/m0/s1.
What are the key properties of (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one?
(3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one has a molecular weight of 410.55 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3,5-dimethyl-6-[(2R,4S,5R)-4-methyl-5-[(2S,5R)-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxolan-2-yl]oxan-2-one is sourced from PubChem (CID 177256818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).