(4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one

C11H16O5 — CID 44596941

IUPAC(4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one
SMILESC=C1OC(=O)[C@@]2([C@H](C)CC[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C11H16O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h5,7-9,12-14H,2-4H2,1H3/t5-,7+,8+,9-,11+/m1/s1
InChIKeyBJGLVYXAHLWJSA-BAYWNXNESA-N
MW228.24 g/mol
LogP-0.44
Rot. Bonds

About (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one

(4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one (PubChem CID 44596941) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one
PubChem CID44596941
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one
SMILESC=C1OC(=O)[C@@]2([C@H](C)CC[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C11H16O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h5,7-9,12-14H,2-4H2,1H3/t5-,7+,8+,9-,11+/m1/s1
InChIKeyBJGLVYXAHLWJSA-BAYWNXNESA-N
XLogP-0.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one (CID 44596941) is (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one is C=C1OC(=O)[C@@]2([C@H](C)CC[C@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one?
The InChIKey is BJGLVYXAHLWJSA-BAYWNXNESA-N. The full InChI is InChI=1S/C11H16O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h5,7-9,12-14H,2-4H2,1H3/t5-,7+,8+,9-,11+/m1/s1.
What are the key properties of (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one?
(4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one has a molecular weight of 228.24 g/mol, XLogP of -0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 44596941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).