(3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one

C16H30O6 — CID 101416625

IUPAC(3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one
SMILESC=C(C)[C@H](C)C[C@@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@@H](O)CO
InChIInChI=1S/C16H30O6/c1-9(2)10(3)5-12(18)7-14(20)16(22)15(21)11(4)6-13(19)8-17/h10-13,15-19,21-22H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+,16+/m1/s1
InChIKeyRQUHYHGBJYINRA-PKJRCAFQSA-N
MW318.41 g/mol
LogP0.01
Rot. Bonds11

About (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one

(3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one (PubChem CID 101416625) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one.

Molecular Properties

Compound Name(3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one
PubChem CID101416625
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name(3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one
SMILESC=C(C)[C@H](C)C[C@@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@@H](O)CO
InChIInChI=1S/C16H30O6/c1-9(2)10(3)5-12(18)7-14(20)16(22)15(21)11(4)6-13(19)8-17/h10-13,15-19,21-22H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+,16+/m1/s1
InChIKeyRQUHYHGBJYINRA-PKJRCAFQSA-N
XLogP0.01
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one?
The IUPAC name of (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one (CID 101416625) is (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one.
What is the SMILES notation for (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one?
The canonical SMILES for (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one is C=C(C)[C@H](C)C[C@@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@@H](O)CO.
What is the InChIKey of (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one?
The InChIKey is RQUHYHGBJYINRA-PKJRCAFQSA-N. The full InChI is InChI=1S/C16H30O6/c1-9(2)10(3)5-12(18)7-14(20)16(22)15(21)11(4)6-13(19)8-17/h10-13,15-19,21-22H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+,16+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one?
(3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one has a molecular weight of 318.41 g/mol, XLogP of 0.01, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10R,12R)-5,8,9,12,13-pentahydroxy-2,3,10-trimethyltridec-1-en-7-one is sourced from PubChem (CID 101416625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).