(3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane

C29H54O6 — CID 71047600

About (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane

(3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane (PubChem CID 71047600) has the molecular formula C29H54O6 and a molecular weight of 498.75 g/mol. Its IUPAC name is (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane.

Molecular Properties

• Compound Name: (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
• PubChem CID: 71047600
• Molecular Formula: C29H54O6
• Molecular Weight: 498.75 g/mol
• Exact Mass: 498.39
• IUPAC Name: (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
• SMILES: CCC1O[C@@H](C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COC2OC(CC)[C@H](C)[C@H](C)C2C)[C@@H](OC)[C@H](C)C1C
• InChI: InChI=1S/C29H54O6/c1-12-23-17(5)15(3)20(8)28(33-23)31-14-25-26(30-11)19(7)21(9)29(34-25)35-27-18(6)16(4)22(10)32-24(27)13-2/h15-29H,12-14H2,1-11H3/t15-,16?,17+,18+,19+,20?,21?,22-,23?,24?,25?,26-,27-,28?,29-/m0/s1
• InChIKey: XUXYZUFYBHWDDC-XDILNLPLSA-N
• XLogP: 5.91
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.75
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane?

The IUPAC name of (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane (CID 71047600) is (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane.

What is the SMILES notation for (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane?

The canonical SMILES for (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane is CCC1O[C@@H](C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COC2OC(CC)[C@H](C)[C@H](C)C2C)[C@@H](OC)[C@H](C)C1C.

What is the InChIKey of (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane?

The InChIKey is XUXYZUFYBHWDDC-XDILNLPLSA-N. The full InChI is InChI=1S/C29H54O6/c1-12-23-17(5)15(3)20(8)28(33-23)31-14-25-26(30-11)19(7)21(9)29(34-25)35-27-18(6)16(4)22(10)32-24(27)13-2/h15-29H,12-14H2,1-11H3/t15-,16?,17+,18+,19+,20?,21?,22-,23?,24?,25?,26-,27-,28?,29-/m0/s1.

What are the key properties of (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane?

(3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane has a molecular weight of 498.75 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S)-2-ethyl-3-[(2R,4R,5S)-6-[[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methoxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane is sourced from PubChem (CID 71047600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).