(4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one

C18H26O6 — CID 134443376

IUPAC(4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one
SMILESC[C@@H]1COC(=O)C(C2C[C@@H](C)C(C3CC[C@@H](C)C(=O)O3)C(=O)O2)C1
InChIInChI=1S/C18H26O6/c1-9-6-12(17(20)22-8-9)14-7-11(3)15(18(21)24-14)13-5-4-10(2)16(19)23-13/h9-15H,4-8H2,1-3H3/t9-,10+,11+,12?,13?,14?,15?/m0/s1
InChIKeyCRBWUPNPVRHOGL-YDBLSJETSA-N
MW338.40 g/mol
LogP2.10
Rot. Bonds2

About (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one

(4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one (PubChem CID 134443376) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one
PubChem CID134443376
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one
SMILESC[C@@H]1COC(=O)C(C2C[C@@H](C)C(C3CC[C@@H](C)C(=O)O3)C(=O)O2)C1
InChIInChI=1S/C18H26O6/c1-9-6-12(17(20)22-8-9)14-7-11(3)15(18(21)24-14)13-5-4-10(2)16(19)23-13/h9-15H,4-8H2,1-3H3/t9-,10+,11+,12?,13?,14?,15?/m0/s1
InChIKeyCRBWUPNPVRHOGL-YDBLSJETSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one?
The IUPAC name of (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one (CID 134443376) is (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one?
The canonical SMILES for (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one is C[C@@H]1COC(=O)C(C2C[C@@H](C)C(C3CC[C@@H](C)C(=O)O3)C(=O)O2)C1.
What is the InChIKey of (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one?
The InChIKey is CRBWUPNPVRHOGL-YDBLSJETSA-N. The full InChI is InChI=1S/C18H26O6/c1-9-6-12(17(20)22-8-9)14-7-11(3)15(18(21)24-14)13-5-4-10(2)16(19)23-13/h9-15H,4-8H2,1-3H3/t9-,10+,11+,12?,13?,14?,15?/m0/s1.
What are the key properties of (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one?
(4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one has a molecular weight of 338.40 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[(5S)-5-methyl-2-oxooxan-3-yl]-3-[(5R)-5-methyl-6-oxooxan-2-yl]oxan-2-one is sourced from PubChem (CID 134443376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).