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

C18H32O5 — CID 71479496

IUPACtert-butyl (3S,6R,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
InChIInChI=1S/C18H32O5/c1-9-11(2)15(21)12(3)16(22)18(7,8)13(19)10-14(20)23-17(4,5)6/h9,11-13,15,19,21H,1,10H2,2-8H3/t11-,12+,13-,15-/m0/s1
InChIKeyAMBYSRBHWFSIQZ-XFMPKHEZSA-N
MW328.45 g/mol
LogP2.49
Rot. Bonds8

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

tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate (PubChem CID 71479496) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
PubChem CID71479496
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Nametert-butyl (3S,6R,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
InChIInChI=1S/C18H32O5/c1-9-11(2)15(21)12(3)16(22)18(7,8)13(19)10-14(20)23-17(4,5)6/h9,11-13,15,19,21H,1,10H2,2-8H3/t11-,12+,13-,15-/m0/s1
InChIKeyAMBYSRBHWFSIQZ-XFMPKHEZSA-N
XLogP2.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 88566412
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 89109855
(3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid
CID 143101005
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
CID 10914782
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 53864759
dimethyl 2-[(2S,3R)-2-ethenyl-3-hydroxyundecyl]propanedioate
CID 101544603
methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
CID 134846020
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
(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 142099518
(11E,13E)-13-(fluoromethyl)-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 142099523
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
CID 10268349

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The IUPAC name of tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate (CID 71479496) is tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate.
What is the SMILES notation for tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The canonical SMILES for tert-butyl (3S,6R,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.
What is the InChIKey of tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
The InChIKey is AMBYSRBHWFSIQZ-XFMPKHEZSA-N. The full InChI is InChI=1S/C18H32O5/c1-9-11(2)15(21)12(3)16(22)18(7,8)13(19)10-14(20)23-17(4,5)6/h9,11-13,15,19,21H,1,10H2,2-8H3/t11-,12+,13-,15-/m0/s1.
What are the key properties of tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate?
tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate has a molecular weight of 328.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate is sourced from PubChem (CID 71479496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).