(5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one

C16H28O4 — CID 24813662

IUPAC(5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C)[C@@H](C)CO
InChIInChI=1S/C16H28O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h8,10-11,13,15-17H,6-7,9H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1
InChIKeyYCNIPWXXQWDAJE-BUMVSRFOSA-N
MW284.40 g/mol
LogP2.55
Rot. Bonds6

About (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one

(5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one (PubChem CID 24813662) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one.

Molecular Properties

Compound Name(5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one
PubChem CID24813662
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C)[C@@H](C)CO
InChIInChI=1S/C16H28O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h8,10-11,13,15-17H,6-7,9H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1
InChIKeyYCNIPWXXQWDAJE-BUMVSRFOSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one?
The IUPAC name of (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one (CID 24813662) is (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one.
What is the SMILES notation for (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one?
The canonical SMILES for (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one is CO[C@H]([C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C)[C@@H](C)CO.
What is the InChIKey of (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one?
The InChIKey is YCNIPWXXQWDAJE-BUMVSRFOSA-N. The full InChI is InChI=1S/C16H28O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h8,10-11,13,15-17H,6-7,9H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1.
What are the key properties of (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one?
(5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one has a molecular weight of 284.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-5-methyloxan-2-one is sourced from PubChem (CID 24813662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).