tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate

C36H64O10 — CID 139040615

IUPACtert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
SMILESC=C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)OC(C)(C)C.C=C[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/2C18H32O5/c2*1-9-11(2)15(21)12(3)16(22)18(7,8)13(19)10-14(20)23-17(4,5)6/h2*9,11-13,15,19,21H,1,10H2,2-8H3/t2*11-,12-,13-,15-/m10/s1
InChIKeyVPZOFVIBXUZXKR-FYWNOMMDSA-N
MW656.90 g/mol
LogP4.99
Rot. Bonds16

About tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate

tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate (PubChem CID 139040615) has the molecular formula C36H64O10 and a molecular weight of 656.90 g/mol. Its IUPAC name is tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate.

Molecular Properties

Compound Nametert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
PubChem CID139040615
Molecular FormulaC36H64O10
Molecular Weight656.90 g/mol
Exact Mass656.45
IUPAC Nametert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
SMILESC=C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)OC(C)(C)C.C=C[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/2C18H32O5/c2*1-9-11(2)15(21)12(3)16(22)18(7,8)13(19)10-14(20)23-17(4,5)6/h2*9,11-13,15,19,21H,1,10H2,2-8H3/t2*11-,12-,13-,15-/m10/s1
InChIKeyVPZOFVIBXUZXKR-FYWNOMMDSA-N
XLogP4.99
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.90
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate with MolForge

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Related Compounds

(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 53864759
tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 71479496
(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 142099518
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
CID 10268349
(4S,7R,8S,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10784331
(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10916966
3-[Tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 18173023
Tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
CID 20767058
(13Z)-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 21135150
(E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid
CID 22966987
(3S,6R,7S)-1,3,7-trihydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 53864758
[(3S)-2-methylpent-1-en-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxononanoate
CID 57912185

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The IUPAC name of tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate (CID 139040615) is tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate.
What is the SMILES notation for tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The canonical SMILES for tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate is C=C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)OC(C)(C)C.C=C[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The InChIKey is VPZOFVIBXUZXKR-FYWNOMMDSA-N. The full InChI is InChI=1S/2C18H32O5/c2*1-9-11(2)15(21)12(3)16(22)18(7,8)13(19)10-14(20)23-17(4,5)6/h2*9,11-13,15,19,21H,1,10H2,2-8H3/t2*11-,12-,13-,15-/m10/s1.
What are the key properties of tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate has a molecular weight of 656.90 g/mol, XLogP of 4.99, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate is sourced from PubChem (CID 139040615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).