(1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

C23H32O4 — CID 123342696

IUPAC(1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCC=C(C=C(C)C=CCCC=C(C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O)C(C)(C)C
InChIInChI=1S/C23H32O4/c1-8-18(22(5,6)7)14-15(2)12-10-9-11-13-16(3)19(24)23-20(27-23)17(4)26-21(23)25/h8,10,12-14,17,20H,9,11H2,1-7H3/t17-,20-,23-/m0/s1
InChIKeyMWRLZABMPXZKJS-NYDSKATKSA-N
MW372.51 g/mol
LogP4.86
Rot. Bonds7

About (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 123342696) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID123342696
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCC=C(C=C(C)C=CCCC=C(C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O)C(C)(C)C
InChIInChI=1S/C23H32O4/c1-8-18(22(5,6)7)14-15(2)12-10-9-11-13-16(3)19(24)23-20(27-23)17(4)26-21(23)25/h8,10,12-14,17,20H,9,11H2,1-7H3/t17-,20-,23-/m0/s1
InChIKeyMWRLZABMPXZKJS-NYDSKATKSA-N
XLogP4.86
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione
CID 134139911
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 11326298
tert-butyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 57935209
(1R,4S,5S)-1-[(2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 88872181
tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate
CID 90720592
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 10970787
(1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 11458480

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 123342696) is (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is CC=C(C=C(C)C=CCCC=C(C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O)C(C)(C)C.
What is the InChIKey of (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is MWRLZABMPXZKJS-NYDSKATKSA-N. The full InChI is InChI=1S/C23H32O4/c1-8-18(22(5,6)7)14-15(2)12-10-9-11-13-16(3)19(24)23-20(27-23)17(4)26-21(23)25/h8,10,12-14,17,20H,9,11H2,1-7H3/t17-,20-,23-/m0/s1.
What are the key properties of (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 372.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 123342696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).