(2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione

C29H50O4 — CID 118721519

IUPAC(2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione
SMILESCC1=C(C)C(=O)[C@@]2(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)[C@@](C)(O)C1=O
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29+/m1/s1
InChIKeyXSELOQGXDYVVCH-CYDJTLQWSA-N
MW462.72 g/mol
LogP6.97
Rot. Bonds12

About (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione

(2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione (PubChem CID 118721519) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione.

Molecular Properties

Compound Name(2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione
PubChem CID118721519
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name(2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione
SMILESCC1=C(C)C(=O)[C@@]2(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)[C@@](C)(O)C1=O
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29+/m1/s1
InChIKeyXSELOQGXDYVVCH-CYDJTLQWSA-N
XLogP6.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione?
The IUPAC name of (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione (CID 118721519) is (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione.
What is the SMILES notation for (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione?
The canonical SMILES for (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione is CC1=C(C)C(=O)[C@@]2(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)[C@@](C)(O)C1=O.
What is the InChIKey of (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione?
The InChIKey is XSELOQGXDYVVCH-CYDJTLQWSA-N. The full InChI is InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29+/m1/s1.
What are the key properties of (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione?
(2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione has a molecular weight of 462.72 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione is sourced from PubChem (CID 118721519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).